Detailed information for compound 301251

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 553.479 | Formula: C29H30Cl2N4O3
  • H donors: 1 H acceptors: 3 LogP: 4.22 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1Cl)[C@@]1(CCN2CCC(CC2)(C(=O)N)c2ccccc2)OCN(C1)C(=O)c1ccccn1
  • InChi: 1S/C29H30Cl2N4O3/c30-23-10-9-22(18-24(23)31)29(19-35(20-38-29)26(36)25-8-4-5-14-33-25)13-17-34-15-11-28(12-16-34,27(32)37)21-6-2-1-3-7-21/h1-10,14,18H,11-13,15-17,19-20H2,(H2,32,37)/t29-/m0/s1
  • InChiKey: ASZQOBRMUMDKOF-LJAQVGFWSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 granulosus carboxylesterase 5A 0.0079 0.0032 0.0032
Mycobacterium ulcerans esterase/lipase 0.0307 0.0158 1
Mycobacterium ulcerans hypothetical protein 0.0042 0.0011 0.0697
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0027 0.17
Trichomonas vaginalis Esterase, putative 0.0307 0.0158 1
Mycobacterium ulcerans citrate lyase beta subunit, CitE_2 0.0028 0.0004 0.0231
Brugia malayi beta-lactamase family protein 0.0042 0.0011 0.0697
Trypanosoma cruzi hypothetical protein, conserved 0.0246 0.0124 0.7863
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0307 0.0158 1
Brugia malayi aryl-acylamidase 0.0307 0.0158 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0027 0.17
Mycobacterium tuberculosis Conserved protein 0.0042 0.0011 0.0697
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0011 1
Mycobacterium ulcerans esterase LipO 0.0307 0.0158 1
Mycobacterium ulcerans lipase LipU 0.0307 0.0158 1
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0307 0.0158 1
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0028 0.0004 0.0231
Echinococcus granulosus acetylcholinesterase 0.0079 0.0032 0.0032
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.0011 0.0697
Leishmania major hypothetical protein, conserved 0.0307 0.0158 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0011 0.0011
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.0011 0.0697
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0011 0.0697
Mycobacterium ulcerans lipase LipD 0.0042 0.0011 0.0697
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0307 0.0158 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.007 0.0027 0.0027
Mycobacterium tuberculosis Probable esterase LipO 0.0307 0.0158 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 0.0027 0.17
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0307 0.0158 1
Echinococcus multilocularis acetylcholinesterase 0.0079 0.0032 0.0032
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0027 0.0027
Echinococcus multilocularis carboxylesterase 5A 0.0079 0.0032 0.0032
Mycobacterium ulcerans lipase/esterase LipN 0.0307 0.0158 1
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.0011 0.0697
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0027 0.17
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0011 0.0697
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.8116 1 1
Brugia malayi Carboxylesterase family protein 0.0079 0.0032 0.2024
Brugia malayi Carboxylesterase family protein 0.0079 0.0032 0.2024
Leishmania major ecotin, putative 0.0307 0.0158 1
Mycobacterium ulcerans membrane-bound esterase LipM 0.0307 0.0158 1
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.0011 0.0697
Mycobacterium tuberculosis Possible esterase LipW 0.0307 0.0158 1
Mycobacterium leprae Possible lipase LipU 0.0307 0.0158 1
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0011 0.0697
Mycobacterium tuberculosis Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase) 0.0028 0.0004 0.0231
Mycobacterium tuberculosis Possible lipase LipU 0.0307 0.0158 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.8116 1 1
Mycobacterium tuberculosis Probable lipase LipH 0.0307 0.0158 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.0011 0.0697
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0307 0.0158 1
Mycobacterium ulcerans beta-lactamase 0.0042 0.0011 0.0697
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0079 0.0032 0.0032
Loa Loa (eye worm) carboxylesterase 0.0079 0.0032 0.0032
Trichomonas vaginalis conserved hypothetical protein 0.0307 0.0158 1
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0307 0.0158 1
Mycobacterium tuberculosis Conserved protein 0.0028 0.0004 0.0231
Echinococcus granulosus citrate lyase subunit beta protein 0.0028 0.0004 0.0004
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0011 0.0697
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0307 0.0158 1
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0011 0.0697
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0307 0.0158 1
Toxoplasma gondii ABC1 family protein 0.0042 0.0011 0.0697
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0011 0.0011
Mycobacterium ulcerans esterase LipW 0.0307 0.0158 1
Mycobacterium ulcerans esterase LipC 0.0307 0.0158 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0266 0.0135 0.8565
Loa Loa (eye worm) hypothetical protein 1.8116 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0937 0.0506 0.0506
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0011 0.0697
Mycobacterium ulcerans lipase LipU 0.0307 0.0158 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.8116 1 1
Mycobacterium tuberculosis Conserved protein 0.0042 0.0011 0.0697
Mycobacterium tuberculosis Probable esterase LipM 0.0307 0.0158 1
Leishmania major hypothetical protein, conserved 0.0042 0.0011 0.0697
Mycobacterium tuberculosis Conserved protein 0.0042 0.0011 0.0697
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.0061 0.0061
Echinococcus multilocularis hormone sensitive lipase 1.8116 1 1
Loa Loa (eye worm) aryl-acylamidase 0.0307 0.0158 0.0158
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0011 0.0697
Loa Loa (eye worm) acetylcholinesterase 1 0.0079 0.0032 0.0032
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0011 0.0011
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0011 0.0011
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0028 0.0004 0.0231
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0028 0.0004 0.0231
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.0061 0.0061
Trichomonas vaginalis esterase, putative 0.0042 0.0011 0.0697
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0011 0.0697
Loa Loa (eye worm) hypothetical protein 0.0042 0.0011 0.0011
Leishmania major hypothetical protein, conserved 0.0246 0.0124 0.7863
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0011 0.0697
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0028 0.0004 0.0231
Leishmania major 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0028 0.0004 0.0231
Trypanosoma cruzi hypothetical protein, conserved 0.0246 0.0124 0.7863
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0027 0.0027
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0307 0.0158 1
Toxoplasma gondii aldehyde dehydrogenase 0.007 0.0027 0.17
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0 0.5
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0307 0.0158 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0011 0.0011
Mycobacterium tuberculosis Probable esterase LipC 0.0307 0.0158 1
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0307 0.0158 1
Trichomonas vaginalis Esterase, putative 0.0307 0.0158 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0011 0.0011
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0307 0.0158 1
Trypanosoma brucei hypothetical protein, conserved 0.0246 0.0124 0.7863
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.0011 0.0697
Trichomonas vaginalis Esterase, putative 0.0307 0.0158 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 0.0027 0.17
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0011 0.0011
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0307 0.0158 1
Echinococcus multilocularis acetylcholinesterase 0.0079 0.0032 0.0032
Brugia malayi MH2 domain containing protein 0.0132 0.0061 0.3879
Onchocerca volvulus 0.0307 0.0158 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0011 0.0011
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0307 0.0158 1
Mycobacterium ulcerans lipase LipI 0.0307 0.0158 1
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0011 0.0697
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0307 0.0158 0.0158
Mycobacterium ulcerans hypothetical protein 0.0307 0.0158 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0011 0.0697
Loa Loa (eye worm) hypothetical protein 0.0079 0.0032 0.0032
Mycobacterium ulcerans hypothetical protein 0.0028 0.0004 0.0231
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0307 0.0158 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0079 0.0032 0.0032
Loa Loa (eye worm) beta-lactamase 0.0042 0.0011 0.0011
Loa Loa (eye worm) ammd protein 0.0307 0.0158 0.0158
Mycobacterium ulcerans lipase LipH 0.0307 0.0158 1
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0028 0.0004 0.0231
Brugia malayi beta-lactamase family protein 0.0042 0.0011 0.0697
Trichomonas vaginalis Citrate lyase beta chain, putative 0.0028 0.0004 0.0231
Echinococcus multilocularis citrate lyase subunit beta protein 0.0028 0.0004 0.0004
Mycobacterium ulcerans carboxylesterase LipQ 0.0307 0.0158 1
Echinococcus granulosus acetylcholinesterase 0.0079 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.0042 0.0011 0.0011
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0011 0.0011
Brugia malayi beta-lactamase 0.0042 0.0011 0.0697
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.0011 0.0697

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 39 % Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung at a concentration of 1 ug/mL ChEMBL. 10206553
Inhibition (binding) = 39 % Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung at a concentration of 1 ug/mL ChEMBL. 10206553
Inhibition (functional) = 73 % Antagonist activity against Neurokinin 2 (NK2) receptor from guinea pig ileum at a concentration of 1 microg/mL ChEMBL. 10206553
Inhibition (functional) = 73 % Antagonist activity against Neurokinin 2 (NK2) receptor from guinea pig ileum at a concentration of 1 microg/mL ChEMBL. 10206553

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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