Detailed information for compound 1740639

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 534.524 | Formula: C26H37Cl2N7O
  • H donors: 3 H acceptors: 3 LogP: 5.38 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCC(CC1)NC(=O)c1cnc(nc1NC1CCC(CC1)N(C)C)NCc1cc(Cl)ccc1Cl
  • InChi: 1S/C26H37Cl2N7O/c1-34(2)21-7-5-19(6-8-21)31-24-22(25(36)32-20-10-12-35(3)13-11-20)16-30-26(33-24)29-15-17-14-18(27)4-9-23(17)28/h4,9,14,16,19-21H,5-8,10-13,15H2,1-3H3,(H,32,36)(H2,29,30,31,33)
  • InChiKey: LQMDBOVNAUGROB-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TYRO3 protein tyrosine kinase Starlite/ChEMBL References
Homo sapiens selectin P (granule membrane protein 140kDa, antigen CD62) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR008957,Fibronectin, type III-like fold,domain-containing Get druggable targets OG5_132328 All targets in OG5_132328

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis C type lectin domian containing protein 0.0019 0.0059 0.0213
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0127 0.0489
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0036 0.0215 1
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0143 0.0537
Onchocerca volvulus 0.0019 0.0059 0.0077
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.067 0.5887 0.879
Brugia malayi Importin beta-1 subunit 0.0028 0.0143 0.0873
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.0215 0.0813
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0215 0.0992
Schistosoma mansoni inositol monophosphatase 0.0036 0.0215 0.0769
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0175 0.1459 0.1302
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0076 0.0121
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0063 0.045 0.0274
Schistosoma mansoni ran 0.0021 0.0076 0.0233
Echinococcus granulosus importin subunit beta 1 0.0028 0.0143 0.0537
Mycobacterium tuberculosis Probable esterase LipL 0.0177 0.1472 0.1316
Onchocerca volvulus 0.0019 0.0059 0.0077
Schistosoma mansoni importin beta-1 0.0028 0.0143 0.0493
Schistosoma mansoni ran 0.0021 0.0076 0.0233
Brugia malayi beta-lactamase 0.0177 0.1472 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0059 0.0229
Trichomonas vaginalis penicillin-binding protein, putative 0.0177 0.1472 0.2237
Echinococcus granulosus snurportin 1 0.0302 0.2596 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.0215 0.077
Brugia malayi hypothetical protein 0.0019 0.0059 0.0296
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0014 0.0016 0.0063
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0177 0.1472 0.1949
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0439 0.3818 0.3704
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0224 0.1892 0.2789
Chlamydia trachomatis transglycolase/transpeptidase 0.0672 0.5907 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0215 0.0221
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0076 0.0278
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0215 0.1098
Brugia malayi hypothetical protein 0.0019 0.0059 0.0296
Mycobacterium leprae Probable lipase LipE 0.0177 0.1472 0.2106
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0215 0.0992
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0439 0.3818 0.5929
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0014 0.0017 0.0004
Echinococcus granulosus C type lectin domian containing protein 0.0019 0.0059 0.0213
Echinococcus granulosus c4b binding protein beta chain 0.0019 0.0059 0.0213
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0095 0.003
Brugia malayi beta-lactamase family protein 0.0177 0.1472 1
Mycobacterium ulcerans esterase/lipase LipP 0.0177 0.1472 0.1949
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0177 0.1472 1
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.013 0.1056 0.1305
Echinococcus granulosus beta LACTamase domain containing family member 0.0177 0.1472 0.5665
Loa Loa (eye worm) hypothetical protein 0.0019 0.0059 0.0229
Schistosoma mansoni hypothetical protein 0.0166 0.1379 0.5285
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0302 0.2596 1
Echinococcus multilocularis lamin 0.0026 0.0127 0.0473
Trichomonas vaginalis D-aminoacylase, putative 0.0177 0.1472 0.2237
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0177 0.1472 0.5645
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0215 0.0992
Mycobacterium tuberculosis Probable hydrolase 0.0177 0.1472 0.1316
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0215 0.099
Brugia malayi hypothetical protein 0.0019 0.0059 0.0296
Trichomonas vaginalis D-aminoacylase, putative 0.0177 0.1472 0.2237
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0017 0.0065
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0215 0.0222
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0014 0.0016 0.0046
Loa Loa (eye worm) hypothetical protein 0.0177 0.1472 0.5672
Echinococcus granulosus nuclear factor of activated T cells 5 0.0072 0.0537 0.2056
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0224 0.1892 0.1743
Loa Loa (eye worm) hypothetical protein 0.0026 0.0123 0.0473
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0215 0.0811
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.0215 0.077
Loa Loa (eye worm) hypothetical protein 0.0177 0.1472 0.5672
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0143 0.0479
Loa Loa (eye worm) hypothetical protein 0.0013 0.0004 0.0017
Loa Loa (eye worm) hypothetical protein 0.0019 0.0059 0.0229
Echinococcus granulosus lamin 0.0026 0.0127 0.0473
Toxoplasma gondii ABC1 family protein 0.0177 0.1472 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0215 0.0813
Onchocerca volvulus 0.0177 0.1472 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0143 0.0552
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0076 0.0278
Schistosoma mansoni lamin 0.0026 0.0127 0.0429
Brugia malayi intermediate filament protein 0.0026 0.0127 0.076
Onchocerca volvulus 0.0177 0.1472 1
Echinococcus granulosus lamin dm0 0.0026 0.0127 0.0473
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.0215 0.0813
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0215 0.099
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0076 0.2031
Loa Loa (eye worm) hypothetical protein 0.0019 0.0059 0.0229
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0036 0.0215 0.0992
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0672 0.5907 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0177 0.1472 0.2237
Echinococcus multilocularis beta LACTamase domain containing family member 0.0177 0.1472 0.5665
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0215 0.0222
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0718 0.6316 1
Brugia malayi pregnancy-associated plasma protein-A 0.0019 0.0059 0.0296
Mycobacterium ulcerans lipoprotein LpqF 0.0063 0.045 0.0365
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0215 0.0813
Mycobacterium ulcerans multidrugs-transport integral membrane protein Mmr-like 0.0757 0.6668 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0177 0.1472 0.5672
Echinococcus multilocularis musashi 0.0026 0.0127 0.0473
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0215 0.0813
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0076 0.0121
Mycobacterium ulcerans multidrug-transport integral membrane protein Mmr 0.0191 0.1597 0.2142
Brugia malayi hypothetical protein 0.0019 0.0059 0.0296
Onchocerca volvulus 0.0019 0.0059 0.0077
Mycobacterium ulcerans hypothetical protein 0.0177 0.1472 0.1949
Echinococcus multilocularis lamin dm0 0.0026 0.0127 0.0473
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0215 0.099
Mycobacterium tuberculosis Conserved protein 0.0177 0.1472 0.1316
Schistosoma mansoni inositol monophosphatase 0.0036 0.0215 0.0769
Loa Loa (eye worm) hypothetical protein 0.0019 0.0059 0.0229
Loa Loa (eye worm) hypothetical protein 0.0021 0.0078 0.0302
Loa Loa (eye worm) inositol-1 0.0036 0.0215 0.0827
Onchocerca volvulus 0.0019 0.0059 0.0077
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0439 0.3818 0.5583
Echinococcus multilocularis snurportin 1 0.0302 0.2596 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.1472 0.5672
Schistosoma mansoni intermediate filament proteins 0.0026 0.0127 0.0429
Trichomonas vaginalis conserved hypothetical protein 0.0718 0.6316 1
Echinococcus multilocularis c4b binding protein beta chain 0.0019 0.0059 0.0213
Echinococcus granulosus death domain containing protein 0.0014 0.0016 0.0046
Entamoeba histolytica hypothetical protein 0.0023 0.0095 0.137
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0095 0.003
Schistosoma mansoni c4b-binding protein beta chain 0.0019 0.0059 0.0167
Echinococcus multilocularis netrin receptor unc 5 0.0014 0.0016 0.0046
Mycobacterium tuberculosis Conserved protein 0.0177 0.1472 0.1316
Brugia malayi RNA, U transporter 1 0.0081 0.0611 0.4082
Loa Loa (eye worm) hypothetical protein 0.0177 0.1472 0.5672
Trypanosoma brucei beta lactamase 0.0063 0.045 0.2675
Brugia malayi Sushi domain 0.0019 0.0059 0.0296
Loa Loa (eye worm) pregnancy-associated plasma protein-E 0.0019 0.0059 0.0229
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0177 0.1472 0.1316
Schistosoma mansoni hypothetical protein 0.0302 0.2596 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0059 0.0229
Mycobacterium ulcerans lipase LipD 0.0177 0.1472 0.1949
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0017 0.0004
Loa Loa (eye worm) hypothetical protein 0.0026 0.0127 0.0489
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0063 0.045 0.0439
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0143 0.0479
Leishmania major importin beta-1 subunit, putative 0.0023 0.0095 0.0136
Mycobacterium tuberculosis Probable lipase LipD 0.0177 0.1472 0.1316
Echinococcus multilocularis Ankyrin 0.0014 0.0017 0.005
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0095 0.003
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0215 0.0813
Loa Loa (eye worm) hypothetical protein 0.0014 0.0017 0.0067
Onchocerca volvulus 0.0026 0.0127 0.0552
Loa Loa (eye worm) beta-lactamase 0.0177 0.1472 0.5672
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0215 0.0811
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0177 0.1472 0.5645
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0127 0.0489
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0072 0.0537 0.2056
Mycobacterium leprae conserved hypothetical protein 0.0177 0.1472 0.2106
Echinococcus granulosus Ankyrin 0.0014 0.0017 0.005
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0127 0.076
Toxoplasma gondii rhoptry neck protein RON9 0.0019 0.0059 0.000000051859
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0718 0.6316 0.9454
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0143 0.0594
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0014 0.0016 0.0046
Treponema pallidum penicillin-binding protein (pbp-2) 0.0718 0.6316 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.1472 0.5672
Echinococcus granulosus intermediate filament protein 0.0026 0.0127 0.0473
Echinococcus granulosus netrin receptor unc 5 0.0014 0.0016 0.0046
Trypanosoma cruzi hypothetical protein, conserved 0.0177 0.1472 1
Brugia malayi hypothetical protein 0.0019 0.0059 0.0296
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0076 0.0295
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0177 0.1472 0.1316
Loa Loa (eye worm) hypothetical protein 0.0019 0.0059 0.0229
Brugia malayi hypothetical protein 0.0019 0.0059 0.0296
Schistosoma mansoni lamin 0.0026 0.0127 0.0429
Onchocerca volvulus 0.0019 0.0059 0.0077
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0401 0.3481 0.5061
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0215 0.0222
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.0215 0.1365
Trichomonas vaginalis D-aminoacylase, putative 0.0177 0.1472 0.2237
Echinococcus multilocularis geminin 0.0166 0.1379 0.5306
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.0215 1
Trichomonas vaginalis esterase, putative 0.0177 0.1472 0.2237
Plasmodium falciparum importin beta, putative 0.0028 0.0143 1
Brugia malayi Uncoordinated protein 44 0.0014 0.0016 0.000000050324
Loa Loa (eye worm) hypothetical protein 0.0177 0.1472 0.5672
Mycobacterium tuberculosis Conserved protein 0.0177 0.1472 0.1316
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.013 0.1056 0.0892
Onchocerca volvulus 0.0177 0.1472 1
Leishmania major hypothetical protein, conserved 0.0177 0.1472 1
Brugia malayi hypothetical protein 0.0019 0.0059 0.0296
Schistosoma mansoni hypothetical protein 0.0166 0.1379 0.5285
Loa Loa (eye worm) hypothetical protein 0.0036 0.0215 0.0828
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0175 0.1459 0.2083
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0401 0.3481 0.5379
Brugia malayi Protein kinase domain containing protein 0.0014 0.0016 0.000000050324
Schistosoma mansoni ankyrin 23/unc44 0.0014 0.0016 0.000000028407
Mycobacterium tuberculosis Probable lipase LipE 0.0177 0.1472 0.1316
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0177 0.1472 0.1316
Plasmodium vivax importin-beta 2, putative 0.0028 0.0143 0.0594
Loa Loa (eye worm) hypothetical protein 0.0014 0.0016 0.0063
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0401 0.3481 0.3361
Loa Loa (eye worm) hypothetical protein 0.0019 0.0059 0.0229
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0215 0.9972
Trypanosoma brucei hypothetical protein, conserved 0.0177 0.1472 1
Brugia malayi GCC2 and GCC3 family protein 0.0019 0.0059 0.0296
Brugia malayi Death domain containing protein 0.0014 0.0016 0.000000050324
Plasmodium vivax hypothetical protein, conserved 0.0177 0.1472 1
Trypanosoma cruzi hypothetical protein, conserved 0.0177 0.1472 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0215 0.0221
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0095 0.0136
Onchocerca volvulus 0.0019 0.0059 0.0077
Echinococcus granulosus geminin 0.0166 0.1379 0.5306
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0279 0.2388 0.2248
Onchocerca volvulus 0.0019 0.0059 0.0077
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0215 0.099
Onchocerca volvulus 0.0026 0.0127 0.0552
Mycobacterium ulcerans beta-lactamase 0.0177 0.1472 0.1949
Onchocerca volvulus 0.0019 0.0059 0.0077
Brugia malayi beta-lactamase family protein 0.0177 0.1472 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0076 0.0413
Treponema pallidum penicillin-binding protein (pbp-1) 0.0672 0.5907 0.0472
Onchocerca volvulus 0.0019 0.0059 0.0077
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0215 0.0221
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0175 0.1459 0.1928
Brugia malayi Inositol-1 0.0036 0.0215 0.1362
Onchocerca volvulus 0.0019 0.0059 0.0077

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.041 uM Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP ChEMBL. 23312943
IC50 (binding) = 1.1 uM Inhibition of P-selectin aggregation in platelet surface (unknown origin) ChEMBL. 23312943
Inhibition (binding) = 1.6 % Displacement of [3H]dofetilide from human ERG at 10 uM ChEMBL. 23312943

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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