TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 503.012 | Formula: C28H23ClN2O3S
H donors: 1 H acceptors: 2 LogP: 4.77 Rotable bonds: 2
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)[C@H]1[C@@H]2CSCN2[C@]2([C@]31Cc1c(C3=O)cccc1)C(=O)Nc1c2cc(Cl)cc1
InChi: 1S/C28H23ClN2O3S/c1-34-19-9-6-16(7-10-19)24-23-14-35-15-31(23)28(21-12-18(29)8-11-22(21)30-26(28)33)27(24)13-17-4-2-3-5-20(17)25(27)32/h2-12,23-24H,13-15H2,1H3,(H,30,33)/t23-,24-,27-,28-/m0/s1
InChiKey: HCMUZYMHPHVUKD-LSGCGUROSA-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
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1176	0.0727	0.0618
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0653	0.0388	0.5239
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0664	0.0395	0.4568
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1167	0.0721	0.99
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1167	0.0721	0.9916
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1167	0.0721	0.99
Trichomonas vaginalis	PIKK family atypical protein kinase	0.042	0.0237	0.1983
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0248	0.0126	0.0362
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0351	0.0192	0.125
Loa Loa (eye worm)	phosphatidylinositol 3	0.0233	0.0116	0.1594
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1176	0.0727	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1176	0.0727	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0653	0.0388	0.0275
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1197	0.074	0.2134
Loa Loa (eye worm)	hypothetical protein	0.0726	0.0435	0.5985
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0674	0.0402	0.4676
Loa Loa (eye worm)	phosphatidylinositol 3	0.0118	0.0041	0.057
Brugia malayi	FAT domain containing protein	0.0493	0.0284	0.3839
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0233	0.0116	0.1565
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0735	0.0441	0.6069
Giardia lamblia	GTOR	0.1176	0.0727	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1176	0.0727	0.2095
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0493	0.0284	0.017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0672	0.04	0.4651
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0233	0.0116	0.0334
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0635	0.0376	0.4261
Schistosoma mansoni	hypothetical protein	0.0493	0.0284	0.2696
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0285	0.015	0.0563
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0285	0.015	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1155	0.0713	0.9776
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0285	0.015	0.2061
Leishmania major	hypothetical protein, unknown function	0.0233	0.0116	0.032
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0653	0.0388	0.4356
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1176	0.0727	0.2095
Echinococcus multilocularis	Zinc finger, PHD finger	0.0285	0.015	0.0034
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1176	0.0727	1
Loa Loa (eye worm)	hypothetical protein	0.0233	0.0116	0.1594
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1157	0.0714	0.9792
Trypanosoma cruzi	target of rapamycin kinase 3	0.1167	0.0721	0.2077
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1165	0.0719	1
Onchocerca volvulus		0.0233	0.0116	0.5
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1167	0.0721	0.1991
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0177	0.0079	0.1072
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0233	0.0116	0.1594
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0635	0.0376	0.4261
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0285	0.015	0.0556
Leishmania major	phosphatidylinositol kinase, putative	0.0233	0.0116	0.032
Loa Loa (eye worm)	phosphatidylinositol 3	0.1176	0.0727	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0811	0.049	0.0379
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0298	0.0158	0.0694
Trypanosoma cruzi	phosphatidylinositol kinase, putative	0.0233	0.0116	0.0334
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0285	0.015	0.0556
Leishmania major	hypothetical protein, conserved	0.5644	0.362	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1155	0.0713	0.9776
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0451	0.0257	0.0143
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0233	0.0116	0.1565
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0653	0.0388	0.1118
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0285	0.015	0.0544
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0811	0.049	0.5999
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0683	0.0408	0.4776
Leishmania major	phosphatidylinositol 4-kinase, putative	0.0233	0.0116	0.032
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1157	0.0714	0.9826
Loa Loa (eye worm)	phosphatidylinositol 3	0.0233	0.0116	0.1594
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1197	0.074	0.0632
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1158	0.0715	0.9801
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0054	0	0.5
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1176	0.0727	0.0618
Brugia malayi	Cytochrome P450 family protein	0.0114	0.0039	0.0525
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0635	0.0376	0.4261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0747	0.0449	0.5448
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0118	0.0041	0.0119
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1146	0.0707	0.9728
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0668	0.0398	0.547
Echinococcus multilocularis	serine protein kinase ATM	0.0668	0.0398	0.0285
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1167	0.0721	0.99
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0653	0.0388	0.4452
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0285	0.015	0.0034
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0285	0.015	0.2061
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0534	0.0311	0.3196
Entamoeba histolytica	hypothetical protein	0.0668	0.0398	0.4611
Trichomonas vaginalis	conserved hypothetical protein	0.0493	0.0284	0.2755
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0386	0.0215	0.1621
Trichomonas vaginalis	conserved hypothetical protein	0.042	0.0237	0.1983
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0668	0.0398	0.1146
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1146	0.0707	0.9676
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0653	0.0388	0.0275
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0351	0.0192	0.125
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1158	0.0715	0.9801
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0285	0.015	0.0556
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1176	0.0727	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0668	0.0398	0.4511
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0233	0.0116	0.0334
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0672	0.04	0.4651
Trypanosoma brucei	phosphatidylinositol 3-kinase catalytic subunit, putative	0.0233	0.0116	0.1594
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0351	0.0192	0.2597
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0233	0.0116	0.5
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1197	0.074	0.2134
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0285	0.015	0.0432
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1165	0.0719	0.9875
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1167	0.0721	0.99
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0635	0.0376	0.4261
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0248	0.0126	0.0347
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1176	0.0727	0.2008
Loa Loa (eye worm)	phosphatidylinositol 3	0.1157	0.0714	0.9826
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0285	0.015	0.0414
Loa Loa (eye worm)	hypothetical protein	0.0435	0.0247	0.3395
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0233	0.0116	0.1594
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0469	0.0269	0.2502
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0285	0.015	0.0034
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1146	0.0707	0.1953
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1197	0.074	0.0632
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0285	0.015	0.0034
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0285	0.015	0.0544
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0285	0.015	0.2024
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1176	0.0727	0.9783
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0285	0.015	0.0556
Trypanosoma cruzi	hypothetical protein, conserved	0.5411	0.3469	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1146	0.0707	0.9676
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0351	0.0192	0.125
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0672	0.04	0.4651
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1197	0.074	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0635	0.0376	0.1084
Entamoeba histolytica	hypothetical protein	0.0569	0.0334	0.3567
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1165	0.0719	0.9875
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0726	0.0435	0.529
Mycobacterium leprae	conserved hypothetical protein	0.0233	0.0116	0.5
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0285	0.015	0.0556
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0451	0.0257	0.3475
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1146	0.0707	0.9676
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1165	0.0719	0.9875
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0285	0.015	0.0414
Loa Loa (eye worm)	phosphatidylinositol 3	0.0746	0.0448	0.6165
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1155	0.0713	0.9775
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0233	0.0116	0.1565
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0402	0.0225	0.1792
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0285	0.015	0.0563
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1155	0.0713	0.9775
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0635	0.0376	0.5081
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1176	0.0727	1
Echinococcus granulosus	serine protein kinase ATM	0.0668	0.0398	0.0285
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0242	0.0122	0.0099
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0811	0.049	0.0379
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1197	0.074	1
Toxoplasma gondii	FATC domain-containing protein	0.0668	0.0398	0.4669
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1155	0.0713	0.9776
Loa Loa (eye worm)	cytochrome P450 family protein	0.0114	0.0039	0.0535
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1155	0.0713	0.9775
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1146	0.0707	0.9676
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1165	0.0719	0.9875
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1155	0.0713	0.9776
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0351	0.0192	0.125
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1176	0.0727	0.9817
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0668	0.0398	0.537
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0351	0.0192	0.1223
Onchocerca volvulus		0.0233	0.0116	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0351	0.0192	0.2645
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0435	0.0247	0.0711
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	1.5497	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0726	0.0435	0.5224
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0252	0.0128	0.1761
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0635	0.0376	0.1084
Loa Loa (eye worm)	hypothetical protein	0.0653	0.0388	0.5336
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1165	0.0719	0.9875
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0285	0.015	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1176	0.0727	1
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0493	0.0284	0.017
Loa Loa (eye worm)	phosphatidylinositol 3	0.0233	0.0116	0.1594
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1165	0.0719	0.9875
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0351	0.0192	0.125
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0569	0.0334	0.3567
Loa Loa (eye worm)	hypothetical protein	0.0451	0.0257	0.354
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1157	0.0714	0.1973
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0534	0.0311	0.3196
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1165	0.0719	0.9875
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0664	0.0395	0.4568
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1176	0.0727	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1167	0.0721	0.99
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0451	0.0257	0.0143
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0285	0.015	0.0432
Loa Loa (eye worm)	phosphatidylinositol 3	0.0233	0.0116	0.1594
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0233	0.0116	0.0334
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0668	0.0398	0.4611
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0084	0.1155
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1176	0.0727	0.2008
Loa Loa (eye worm)	hypothetical protein	0.0493	0.0284	0.391
Entamoeba histolytica	protein kinase rad3, putative	0.0653	0.0388	0.4452
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0351	0.0192	0.0554

Activities

No activities found for this compound.

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

ChEMBL: CHEMBL1630923

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1467417