TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 476.033 | Formula: C27H26ClN3OS
H donors: 1 H acceptors: 1 LogP: 5.08 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1NC(=S)N1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1
InChi: 1S/C27H26ClN3OS/c1-32-24-7-3-2-6-23(24)30-27(33)31-15-12-18(13-16-31)25-22-11-10-21(28)17-20(22)9-8-19-5-4-14-29-26(19)25/h2-7,10-11,14,17H,8-9,12-13,15-16H2,1H3,(H,30,33)
InChiKey: QRCLBKHCLLNQJD-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	dihydrolipoamide branched chain transacylase, putative	0.0207	0.0274	0.0444
Toxoplasma gondii	2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein	0.0207	0.0274	0.0274
Trypanosoma cruzi	dihydrolipoamide branched chain transacylase, putative	0.0207	0.0274	0.0444
Trypanosoma cruzi	2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative	0.0207	0.0274	0.0444
Plasmodium vivax	lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, putative	0.0207	0.0274	0.0379
Trypanosoma cruzi	glutamine-dependent carbamoyl-phosphate synthetase, putative	0.0509	0.0788	0.128
Trypanosoma brucei	2-oxoglutarate dehydrogenase E2 component, putative	0.0207	0.0274	0.0274
Echinococcus multilocularis	propionyl coenzyme A carboxylase beta chain	0.08	0.1286	0.1286
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0072	0.0043	0.0043
Leishmania major	dihydrolipoamide acetyltransferase precursorlike protein	0.0207	0.0274	0.0274
Treponema pallidum	pyruvate carboxylase subunit B	0.0207	0.0274	1
Giardia lamblia	Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative	0.1007	0.1639	1
Toxoplasma gondii	biotin-requiring enzyme domain-containing protein	0.0207	0.0274	0.0274
Mycobacterium ulcerans	branched-chain alpha-keto acid dehydrogenase subunit E2	0.0207	0.0274	0.0728
Trypanosoma cruzi	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.08	0.1286	0.2088
Mycobacterium tuberculosis	Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase)	0.08	0.1286	0.2905
Plasmodium falciparum	dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex	0.0207	0.0274	0.0379
Leishmania major	2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative	0.0207	0.0274	0.0274
Plasmodium vivax	dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, putative	0.0207	0.0274	0.0379
Mycobacterium ulcerans	acetyl-/propionyl-CoA carboxylase subunit beta	0.08	0.1286	0.3421
Leishmania major	carbamoyl-phosphate synthase, putative	0.0509	0.0788	0.0788
Echinococcus granulosus	dihydrolipoyllysine residue succinyltransferase	0.0207	0.0274	0.0274
Schistosoma mansoni	aspartate carbamoyltransferase	0.0509	0.0788	0.0778
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 4 AccD4_2	0.08	0.1286	0.3421
Toxoplasma gondii	acetyl-CoA carboxylase ACC1	0.5907	1	1
Toxoplasma gondii	acyl-CoA carboxyltransferase beta chain, putative	0.08	0.1286	0.1286
Plasmodium vivax	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.4275	0.7215	1
Mycobacterium ulcerans	hypothetical protein	0.0207	0.0274	0.0728
Brugia malayi	Carboxyl transferase domain containing protein	0.57	0.9647	1
Leishmania major	dihydrolipoamide branched chain transacylase, putative	0.0207	0.0274	0.0274
Toxoplasma gondii	pyruvate carboxylase	0.225	0.376	0.376
Leishmania major	DNA topoisomerase III, putative	0.0094	0.0081	0.0081
Leishmania major	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.08	0.1286	0.1286
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2	0.225	0.376	1
Wolbachia endosymbiont of Brugia malayi	Acetyl/propionyl-CoA carboxylase, alpha subunit	0.225	0.376	1
Trypanosoma cruzi	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.08	0.1286	0.2088
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 5 AccD5	0.08	0.1286	0.3421
Plasmodium falciparum	dihydrolipoamide acyltransferase component E2	0.0207	0.0274	0.0379
Echinococcus granulosus	Biotin lipoyl attachment	0.0207	0.0274	0.0274
Chlamydia trachomatis	dihydrolipoamide succinyltransferase	0.0207	0.0274	0.058
Mycobacterium tuberculosis	Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie	0.225	0.376	1
Toxoplasma gondii	dihydrolipoamide acyltransferase, putative	0.0207	0.0274	0.0274
Trichomonas vaginalis	prokaryotic DNA topoisomerase, putative	0.0047	0	0.5
Leishmania major	methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein	0.225	0.376	0.376
Mycobacterium ulcerans	carbamoyl phosphate synthase large subunit	0.0509	0.0788	0.2097
Mycobacterium leprae	ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6	0.08	0.1286	0.3421
Schistosoma mansoni	carbamoyl-phosphate synthetase	0.0509	0.0788	0.0778
Plasmodium falciparum	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.4275	0.7215	1
Leishmania major	dihydrolipoamide acetyltransferase precursor, putative	0.0207	0.0274	0.0274
Trypanosoma cruzi	acetyl-CoA carboxylase, putative	0.08	0.1286	0.2088
Loa Loa (eye worm)	carboxyl transferase domain-containing protein	0.57	0.9647	1
Mycobacterium ulcerans	bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3	0.225	0.376	1
Toxoplasma gondii	acetyl-coA carboxylase ACC2	0.5907	1	1
Trypanosoma brucei	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.08	0.1286	0.1286
Trypanosoma brucei	dihydrolipoamide acetyltransferase E2 subunit, putative	0.0207	0.0274	0.0274
Echinococcus granulosus	propionyl coenzyme A carboxylase beta chain	0.08	0.1286	0.1286
Trypanosoma brucei	glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative	0.0509	0.0788	0.0788
Mycobacterium ulcerans	acetyl/propionyl CoA carboxylase subunit beta	0.08	0.1286	0.3421
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.225	0.376	0.376
Toxoplasma gondii	dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase	0.0207	0.0274	0.0274
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.225	0.376	0.3753
Trypanosoma brucei	pyruvate dehydrogenase complex E3 binding protein, putative	0.0207	0.0274	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0207	0.0274	0.0284
Wolbachia endosymbiont of Brugia malayi	branched-chain alpha-keto acid dehydrogenase subunit E2	0.0207	0.0274	0.0524
Schistosoma mansoni	dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase	0.0207	0.0274	0.0262
Mycobacterium ulcerans	acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3	0.08	0.1286	0.3421
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0012	0.0012
Schistosoma mansoni	pyruvate carboxylase	0.225	0.376	0.3753
Echinococcus multilocularis	propionyl coenzyme A carboxylase alpha chain	0.225	0.376	0.376
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide acyltransferase E2 component	0.0207	0.0274	0.0524
Chlamydia trachomatis	acetyl-coenzyme A carboxylase carboxyl transferase subunit beta	0.08	0.1286	0.3625
Echinococcus granulosus	dihydrolipoyllysine residue acetyltransferase	0.0207	0.0274	0.0274
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0012	0.0012
Brugia malayi	dihydrolipoamide S-acetyltransferase precursor, putative	0.0207	0.0274	0.0284
Echinococcus multilocularis	acetyl coenzyme A carboxylase 1	0.5907	1	1
Schistosoma mansoni	dihydrolipoamide S-acetyltransferase	0.0207	0.0274	0.0262
Schistosoma mansoni	dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase	0.0207	0.0274	0.0262
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.225	0.376	0.3753
Mycobacterium leprae	Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE)	0.08	0.1286	0.3421
Trypanosoma brucei	dihydrolipoamide branched chain transacylase, putative	0.0207	0.0274	0.0274
Chlamydia trachomatis	acetyl-CoA carboxylase biotin carboxyl carrier protein	0.0207	0.0274	0.058
Trypanosoma cruzi	dihydrolipoamide acetyltransferase, putative	0.0207	0.0274	0.0444
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.225	0.376	0.6103
Brugia malayi	Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor	0.0207	0.0274	0.0284
Entamoeba histolytica	acetyl-coA carboxylase, putative	0.1007	0.1639	1
Mycobacterium leprae	Probable biotinylated protein homolog TB7.3	0.0207	0.0274	0.0728
Trypanosoma cruzi	dihydrolipoamide acetyltransferase precursor, putative	0.0207	0.0274	0.0444
Toxoplasma gondii	SWI2/SNF2-containing protein	0.0047	0.0001	0.0001
Trichomonas vaginalis	prokaryotic DNA topoisomerase, putative	0.0047	0	0.5
Schistosoma mansoni	carbamoyl-phosphate synthetase	0.0509	0.0788	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0207	0.0274	0.0284
Trypanosoma cruzi	glutamine dependent carbamoyl-phosphate synthase, putative	0.0509	0.0788	0.128
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1	0.225	0.376	1
Schistosoma mansoni	prokaryotic DNA topoisomerase	0.0094	0.0081	0.0069
Trypanosoma brucei	unspecified product	0.1479	0.2445	0.2445
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 4 AccD4	0.08	0.1286	0.3421
Schistosoma mansoni	acetyl-CoA carboxylase	0.5907	1	1
Leishmania major	carboxylase, putative	0.225	0.376	0.376
Schistosoma mansoni	propionyl-CoA carboxylase beta chain mitochondrial precursor	0.08	0.1286	0.1276
Mycobacterium leprae	Dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase complex SucB	0.0207	0.0274	0.0728
Loa Loa (eye worm)	hypothetical protein	0.0207	0.0274	0.0284
Toxoplasma gondii	carbamoylphosphate synthetase	0.0509	0.0788	0.0788
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0012	0.0012
Echinococcus multilocularis	dihydrolipoyllysine residue acetyltransferase	0.0207	0.0274	0.0274
Plasmodium vivax	carbamoyl phosphate synthetase, putative	0.0509	0.0788	0.1093
Echinococcus multilocularis	dihydrolipoyllysine residue succinyltransferase	0.0207	0.0274	0.0274
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.225	0.376	0.376
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0012	0.0012
Schistosoma mansoni	dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase	0.0207	0.0274	0.0262
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0012	0.0012
Mycobacterium leprae	Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase)	0.08	0.1286	0.3421
Echinococcus granulosus	propionyl coenzyme A carboxylase alpha chain	0.225	0.376	0.376
Mycobacterium tuberculosis	Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6	0.08	0.1286	0.2905
Echinococcus multilocularis	Biotin lipoyl attachment	0.0207	0.0274	0.0274
Trypanosoma cruzi	2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative	0.0207	0.0274	0.0444
Wolbachia endosymbiont of Brugia malayi	carbamoyl phosphate synthase large subunit	0.0509	0.0788	0.1923
Trypanosoma brucei	acetyl-CoA carboxylase	0.5907	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0012	0.0012
Plasmodium falciparum	carbamoyl phosphate synthetase	0.0509	0.0788	0.1093
Mycobacterium leprae	Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP)	0.225	0.376	1
Mycobacterium ulcerans	pyruvate carboxylase	0.225	0.376	1
Chlamydia trachomatis	dihydrolipoamide acetyltransferase	0.0207	0.0274	0.058
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E2	0.0207	0.0274	0.0274
Trypanosoma cruzi	acetyl-CoA carboxylase	0.3657	0.6161	1
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.225	0.376	0.6103
Mycobacterium tuberculosis	Probable pyruvate carboxylase Pca (pyruvic carboxylase)	0.225	0.376	1
Chlamydia trachomatis	dihydrolipoamide succinyltransferase	0.0207	0.0274	0.058
Leishmania major	acetyl-CoA carboxylase, putative	0.5907	1	1
Plasmodium falciparum	lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex	0.0207	0.0274	0.0379
Leishmania major	propionyl-coa carboxylase beta chain, putative	0.08	0.1286	0.1286
Wolbachia endosymbiont of Brugia malayi	Acetyl-CoA carboxylase, carboxyltransferase component	0.08	0.1286	0.3277
Brugia malayi	Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta	0.0207	0.0274	0.0284
Mycobacterium ulcerans	dihydrolipoamide acetyltransferase	0.0207	0.0274	0.0728
Trypanosoma cruzi	dihydrolipoamide acetyltransferase precursor, putative	0.0207	0.0274	0.0444
Chlamydia trachomatis	biotin carboxylase	0.2043	0.3407	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 7.6 uM	Antiproliferative activity against human MCF7 cells assessed as growth inhibition after 144 hrs by crystal violet staining method	ChEMBL.	22450132
Inhibition (functional)	= 21.74 %	Antiinflammatory activity in overnight fasted Kunming mouse assessed as inhibition of xylene-induced ear swelling at 4 mg/kg, ip administered before challenge for 5 days measured 1 hr post xylene challenge	ChEMBL.	22450132

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22450132

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

ChEMBL: CHEMBL2022615

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1642413