Detailed information for compound 301514

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 718.672 | Formula: C37H41Cl2N7O4
  • H donors: 0 H acceptors: 2 LogP: 6.1 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(Cn1nc(n(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@@H]1COC(O1)(Cn1cncc1)c1ccc(cc1Cl)Cl)C)C
  • InChi: 1S/C37H41Cl2N7O4/c1-26(2)21-45-36(47)46(27(3)41-45)31-7-5-29(6-8-31)43-16-18-44(19-17-43)30-9-11-32(12-10-30)48-22-33-23-49-37(50-33,24-42-15-14-40-25-42)34-13-4-28(38)20-35(34)39/h4-15,20,25-26,33H,16-19,21-24H2,1-3H3/t33-,37?/m1/s1
  • InChiKey: JSPLWJPGZZKDHK-VCIADJTKSA-N  

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
Mycobacterium tuberculosis Probable esterase LipO 0.0318 0.0001 0.5
Trichomonas vaginalis Esterase, putative 0.0318 0.0001 1
Echinococcus multilocularis hormone sensitive lipase 1.8787 1 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0318 0.0001 0.5
Mycobacterium tuberculosis Probable lipase LipH 0.0318 0.0001 0.5
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0318 0.0001 0.5
Mycobacterium ulcerans membrane-bound esterase LipM 0.0318 0.0001 1
Mycobacterium ulcerans lipase LipI 0.0318 0.0001 1
Brugia malayi Trypsin family protein 0.2595 0.1234 1
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0318 0.0001 0.5
Mycobacterium ulcerans esterase LipC 0.0318 0.0001 1
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0318 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.2595 0.1234 0.1234
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0318 0.0001 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0318 0.0001 0.5
Mycobacterium ulcerans esterase/lipase 0.0318 0.0001 1
Mycobacterium tuberculosis Probable esterase LipM 0.0318 0.0001 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.8787 1 1
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0318 0.0001 0.5
Mycobacterium ulcerans carboxylesterase LipQ 0.0318 0.0001 1
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0318 0.0001 0.5
Leishmania major ecotin, putative 0.0318 0.0001 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0318 0.0001 1
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0318 0.0001 1
Brugia malayi aryl-acylamidase 0.0318 0.0001 0.0007
Mycobacterium ulcerans lipase LipU 0.0318 0.0001 1
Trichomonas vaginalis Esterase, putative 0.0318 0.0001 1
Mycobacterium tuberculosis Possible lipase LipU 0.0318 0.0001 0.5
Mycobacterium tuberculosis Probable esterase LipC 0.0318 0.0001 0.5
Mycobacterium ulcerans lipase LipH 0.0318 0.0001 1
Mycobacterium ulcerans esterase LipO 0.0318 0.0001 1
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0318 0.0001 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0318 0.0001 0.5
Mycobacterium tuberculosis Possible esterase LipW 0.0318 0.0001 0.5
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0318 0.0001 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0318 0.0001 0.5
Onchocerca volvulus 0.2371 0.1112 0.9014
Mycobacterium ulcerans lipase LipU 0.0318 0.0001 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.2595 0.1234 0.1234
Loa Loa (eye worm) hypothetical protein 0.2595 0.1234 0.1234
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0318 0.0001 0.0001
Mycobacterium ulcerans hypothetical protein 0.0318 0.0001 1
Loa Loa (eye worm) aryl-acylamidase 0.0318 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 1.8787 1 1
Mycobacterium ulcerans esterase LipW 0.0318 0.0001 1
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0318 0.0001 0.5
Onchocerca volvulus 0.2595 0.1234 1
Loa Loa (eye worm) ammd protein 0.0318 0.0001 0.0001
Leishmania major hypothetical protein, conserved 0.0318 0.0001 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.8787 1 1
Mycobacterium ulcerans lipase/esterase LipN 0.0318 0.0001 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.2595 0.1234 0.1234
Trichomonas vaginalis Esterase, putative 0.0318 0.0001 1
Mycobacterium leprae Possible lipase LipU 0.0318 0.0001 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.8787 1 1
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0318 0.0001 0.5

Activities

Activity type Activity value Assay description Source Reference
C/I ratio (functional) = 0 In vivo activity against microsporosis guinea pig, measured as the ratio of animals cured/animals infected (C/I) at dose 2.5 mg/kg; C/I = 0/2 ChEMBL. 6330360
C/I ratio (functional) = 2 In vivo activity against vaginal candidoses in rats, measured as the ratio of animals cured/animals infected (C/I) at dose 2.5 mg/kg; C/I = 2/4 ChEMBL. 6330360
C/I ratio (functional) = 2 In vivo activity against microsporosis guinea pig, measured as the ratio of animals cured/animals infected (C/I) at dose 10 mg/kg; C/I = 2/2 ChEMBL. 6330360
Inhibition (functional) > 100 ug ml-1 In vitro antifungal activity against Microsporum canis ChEMBL. 6330360
Inhibition (functional) = 100 ug ml-1 In vitro antifungal activity against Trichophyton mentagrophytes ChEMBL. 6330360
Inhibition (functional) = 100 ug ml-1 In vitro antifungal activity against Trichophyton rubrum ChEMBL. 6330360
Inhibition (functional) > 100 ug ml-1 In vitro antifungal activity against Phialophora verrucosa ChEMBL. 6330360
Inhibition (functional) = 100 ug ml-1 In vitro antifungal activity against Cryptococcus neoformans ChEMBL. 6330360
Inhibition (functional) = 100 ug ml-1 In vitro antifungal activity against Candida tropicalis ChEMBL. 6330360
Inhibition (functional) > 100 ug ml-1 In vitro antifungal activity against Candida albicans ChEMBL. 6330360
Inhibition (functional) > 100 ug ml-1 In vitro antifungal activity against Mucor sp ChEMBL. 6330360
Inhibition (functional) > 100 ug ml-1 In vitro antifungal activity against Aspergillus fumigatus ChEMBL. 6330360
Inhibition (functional) > 100 ug ml-1 In vitro antifungal activity against Sporothrix schenck ii ChEMBL. 6330360
Inhibition (functional) > 100 ug ml-1 In vitro antifungal activity against Saprolegnia sp ChEMBL. 6330360
Inhibition (functional) = 100 ug ml-1 In vitro antifungal activity against Cryptococcus neoformans ChEMBL. 6330360
Inhibition (functional) > 100 ug ml-1 In vitro antifungal activity against Candida albicans ChEMBL. 6330360

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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