Detailed information for compound 34190

Basic information

Technical information
  • TDR Targets ID: 34190
  • Name: 3-benzyl-5-(3-chlorophenyl)-3-methyl-1H-indol e-2-thione
  • MW: 363.903 | Formula: C22H18ClNS
  • H donors: 0 H acceptors: 0 LogP: 6.21 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)c1ccc2c(c1)C(C)(Cc1ccccc1)C(=N2)S
  • InChi: 1S/C22H18ClNS/c1-22(14-15-6-3-2-4-7-15)19-13-17(10-11-20(19)24-21(22)25)16-8-5-9-18(23)12-16/h2-13H,14H2,1H3,(H,24,25)
  • InChiKey: UDPWGYPGCKGVEH-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 3-benzyl-5-(3-chlorophenyl)-3-methyl-indoline-2-thione
  • 3-benzyl-5-(3-chlorophenyl)-3-methyl-2-indolinethione
  • 5-(3-chlorophenyl)-3-methyl-3-(phenylmethyl)-1H-indole-2-thione
  • 5-(3-chlorophenyl)-3-methyl-3-(phenylmethyl)indoline-2-thione
  • 5-(3-chlorophenyl)-3-methyl-3-(phenylmethyl)-2-indolinethione
  • 3-(benzyl)-5-(3-chlorophenyl)-3-methyl-indoline-2-thione

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens progesterone receptor Starlite/ChEMBL References

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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0081 0.0032 0.0032
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0362 0.0163 0.5
Mycobacterium ulcerans lipase LipH 0.0362 0.0163 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0032 0.0032
Mycobacterium ulcerans lipase LipU 0.0362 0.0163 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 2.1396 1 1
Leishmania major hypothetical protein, conserved 0.0362 0.0163 0.5
Echinococcus multilocularis acetylcholinesterase 0.0081 0.0032 0.0032
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0362 0.0163 1
Echinococcus multilocularis hormone sensitive lipase 2.1396 1 1
Mycobacterium tuberculosis Probable lipase LipH 0.0362 0.0163 1
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0362 0.0163 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 2.1396 1 1
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0362 0.0163 0.5
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0362 0.0163 0.5
Brugia malayi aryl-acylamidase 0.0362 0.0163 1
Mycobacterium ulcerans hypothetical protein 0.0362 0.0163 1
Mycobacterium tuberculosis Probable esterase LipM 0.0362 0.0163 1
Loa Loa (eye worm) aryl-acylamidase 0.0362 0.0163 0.0163
Mycobacterium ulcerans esterase LipC 0.0362 0.0163 1
Mycobacterium ulcerans lipase LipU 0.0362 0.0163 1
Loa Loa (eye worm) carboxylesterase 0.0081 0.0032 0.0032
Brugia malayi Carboxylesterase family protein 0.0081 0.0032 0.1937
Mycobacterium tuberculosis Probable esterase LipO 0.0362 0.0163 1
Echinococcus granulosus acetylcholinesterase 0.0081 0.0032 0.0032
Trichomonas vaginalis Esterase, putative 0.0362 0.0163 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0362 0.0163 0.5
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0362 0.0163 1
Echinococcus granulosus acetylcholinesterase 0.0081 0.0032 0.0032
Trichomonas vaginalis Esterase, putative 0.0362 0.0163 1
Mycobacterium tuberculosis Possible esterase LipW 0.0362 0.0163 1
Mycobacterium ulcerans lipase LipI 0.0362 0.0163 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0081 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.0081 0.0032 0.0032
Echinococcus multilocularis acetylcholinesterase 0.0081 0.0032 0.0032
Mycobacterium ulcerans esterase/lipase 0.0362 0.0163 1
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0362 0.0163 1
Brugia malayi Carboxylesterase family protein 0.0081 0.0032 0.1937
Mycobacterium ulcerans carboxylesterase LipQ 0.0362 0.0163 1
Trichomonas vaginalis conserved hypothetical protein 0.0362 0.0163 1
Mycobacterium leprae Possible lipase LipU 0.0362 0.0163 0.5
Mycobacterium tuberculosis Probable esterase LipC 0.0362 0.0163 1
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0362 0.0163 0.5
Leishmania major ecotin, putative 0.0362 0.0163 0.5
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0362 0.0163 0.5
Loa Loa (eye worm) ammd protein 0.0362 0.0163 0.0163
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0362 0.0163 0.5
Mycobacterium tuberculosis Possible lipase LipU 0.0362 0.0163 1
Echinococcus multilocularis carboxylesterase 5A 0.0081 0.0032 0.0032
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0362 0.0163 1
Onchocerca volvulus 0.0362 0.0163 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 2.1396 1 1
Mycobacterium ulcerans membrane-bound esterase LipM 0.0362 0.0163 1
Trichomonas vaginalis Esterase, putative 0.0362 0.0163 1
Echinococcus granulosus carboxylesterase 5A 0.0081 0.0032 0.0032
Mycobacterium ulcerans esterase LipW 0.0362 0.0163 1
Loa Loa (eye worm) hypothetical protein 2.1396 1 1
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0362 0.0163 0.5
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0362 0.0163 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0362 0.0163 0.0163
Mycobacterium ulcerans esterase LipO 0.0362 0.0163 1
Mycobacterium ulcerans lipase/esterase LipN 0.0362 0.0163 1
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0362 0.0163 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1200 nM Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells ChEMBL. 12657272
EC50 (functional) = 1200 nM Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells ChEMBL. 12657272

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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