TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 593.752 | Formula: C33H40FN3O4S
H donors: 1 H acceptors: 4 LogP: 4.56 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCN(C(=O)Cc1ccc(cc1)S(=O)(=O)C)C1CCN(CC1)CCC(c1cccc(c1)F)c1ccc(cc1)NC(=O)C
InChi: 1S/C33H40FN3O4S/c1-4-37(33(39)22-25-8-14-31(15-9-25)42(3,40)41)30-16-19-36(20-17-30)21-18-32(27-6-5-7-28(34)23-27)26-10-12-29(13-11-26)35-24(2)38/h5-15,23,30,32H,4,16-22H2,1-3H3,(H,35,38)
InChiKey: DZYPRLBOUVHBFD-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	chemokine (C-C motif) receptor 2	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	GPCR, family 2	0.0065	0.056	0.0291
Echinococcus multilocularis	fk506 binding protein	0.0456	0.538	0.6349
Trypanosoma cruzi	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0063	0.0539	0.0627
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0456	0.538	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0185	0.0217
Leishmania major	peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative	0.0063	0.0539	0.0627
Chlamydia trachomatis	peptidyl-prolyl cis-trans isomerase	0.0063	0.0539	0.5
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1482	0.1192
Echinococcus granulosus	FK506 binding protein 2	0.0063	0.0539	0.0263
Trypanosoma cruzi	macrophage infectivity potentiator, precursor, putative	0.0063	0.0539	0.0627
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0063	0.0539	0.0627
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0065	0.056	0.0239
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-13	0.0063	0.0539	0.0216
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.0456	0.538	1
Schistosoma mansoni	hypothetical protein	0.0065	0.056	0.0458
Schistosoma mansoni	immunophilin	0.0456	0.538	1
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0063	0.0539	1
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0063	0.0539	0.0414
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0393	0.4607	0.5378
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0204	0.2277	0.2014
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0144	0.014
Leishmania major	FKBP-type peptidyl-prolyl cis-trans isomerase, putative	0.0063	0.0539	0.0627
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0065	0.056	0.0239
Onchocerca volvulus		0.0063	0.0539	0.5
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0063	0.0539	1
Toxoplasma gondii	peptidyl-prolyl isomerase FKBP12, putative	0.0063	0.0539	1
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0063	0.0539	0.5
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13	0.0063	0.0539	0.0216
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0185	0.0217
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0046	0.0329	0.0489
Trichomonas vaginalis	conserved hypothetical protein	0.0063	0.0539	0.0883
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0063	0.0539	0.0414
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0036	0.0215	0.0399
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0063	0.0539	0.5
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0456	0.538	0.6349
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0022	0.0032	0.006
Trichomonas vaginalis	fk506-binding protein, putative	0.0063	0.0539	0.0883
Schistosoma mansoni	hypothetical protein	0.0065	0.056	0.0458
Echinococcus granulosus	FK506 binding protein 8 38 kDa	0.0063	0.0539	0.0263
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0063	0.0539	0.0414
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0456	0.538	0.5222
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0456	0.538	0.6349
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0456	0.538	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.056	0.0239
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33	0.0063	0.0539	0.0216
Schistosoma mansoni	hypothetical protein	0.0065	0.056	0.0458
Echinococcus multilocularis		0.0063	0.0539	0.0263
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0692	0.8284	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.007	0.0001
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0456	0.538	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0185	0.0217
Trypanosoma cruzi	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0063	0.0539	0.0627
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0456	0.538	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0046	0.0329	0.0612
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0456	0.538	1
Echinococcus multilocularis	FK506 binding protein 8, 38 kDa	0.0063	0.0539	0.0263
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0539	0.0216
Schistosoma mansoni	immunophilin	0.0393	0.4607	0.847
Trypanosoma brucei	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0063	0.0539	0.1001
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0456	0.538	1
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12	0.0456	0.538	0.5222
Echinococcus granulosus	GPCR family 2	0.0065	0.056	0.0291
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0214	0.0272
Brugia malayi	Latrophilin receptor protein 2	0.0065	0.056	0.0239
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0214	0.0272
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0046	0.0329	0.0489
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0063	0.0539	0.1001
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-30	0.0063	0.0539	0.0216
Mycobacterium tuberculosis	Probable trigger factor (TF) protein Tig	0.0063	0.0539	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.007	0.0001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.007	0.0001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.007	0.0001
Giardia lamblia	Hypothetical protein	0.0063	0.0539	0.0414
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0456	0.538	1
Schistosoma mansoni	fk506 binding protein	0.0063	0.0539	0.0414
Trypanosoma brucei	macrophage infectivity potentiator, precursor, putative	0.0063	0.0539	0.1001
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0456	0.538	0.5222
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0214	0.0272
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0247	0.0334
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0046	0.0329	0.0489
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0065	0.056	0.0291
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0099	0.0056
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0214	0.0272
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0456	0.538	1
Loa Loa (eye worm)	hypothetical protein	0.0393	0.4607	0.4423
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0214	0.0272
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0185	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0831	1	1
Trichomonas vaginalis	fk506-binding protein, putative	0.0456	0.538	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0046	0.0329	0.0222
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0185	0.0217
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0204	0.2277	0.2014
Leishmania major	fk506-binding protein 1-like protein	0.0456	0.538	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0103	0.0062
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0046	0.0329	0.0612
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0063	0.0539	0.0414
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0063	0.0539	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0456	0.538	1
Trichomonas vaginalis	fk506 binding protein, putative	0.0063	0.0539	0.0883
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0046	0.0329	0.0222
Schistosoma mansoni	immunophilin	0.0456	0.538	1
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0456	0.538	1
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.0456	0.538	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0456	0.538	1
Leishmania major	peptidyl-prolyl cis-trans isomerase, putative	0.0063	0.0539	0.0627
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0456	0.538	0.6349
Trypanosoma brucei	hypothetical protein, conserved	0.0063	0.0539	0.1001
Schistosoma mansoni	hypothetical protein	0.0065	0.056	0.0458
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0065	0.056	0.0291
Trichomonas vaginalis	immunophilin, putative	0.0456	0.538	1
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0456	0.538	1
Schistosoma mansoni	hypothetical protein	0.0139	0.1482	0.2283
Onchocerca volvulus		0.0063	0.0539	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0692	0.8284	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0103	0.0062
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-33	0.0063	0.0539	0.0216
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0063	0.0539	0.0414
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0046	0.0329	0.0222
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0063	0.0539	0.0627
Schistosoma mansoni	hypothetical protein	0.0063	0.0539	0.0414
Brugia malayi	latrophilin 2 splice variant baaae	0.0139	0.1482	0.1192
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0185	0.0217
Leishmania major	peptidylprolyl isomerase-like protein	0.0456	0.538	1
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0456	0.538	1
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0393	0.4607	0.5378
Loa Loa (eye worm)	FKBP5 protein	0.0456	0.538	0.5222
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0456	0.538	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0046	0.0329	0.0222
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0456	0.538	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0103	0.0062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0185	0.0217
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0099	0.0056
Trichomonas vaginalis	fk506-binding protein, putative	0.0063	0.0539	0.0883
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0132	0.0117
Mycobacterium leprae	PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG	0.0063	0.0539	0.5
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30	0.0063	0.0539	0.0216
Trichomonas vaginalis	conserved hypothetical protein	0.0063	0.0539	0.0883

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 0.008 uM.h	Area under the plasma concentration curve was determined at 0-6 hours in rat after ~2 mg/kg oral dosage; n=2	ChEMBL.	16154744
Clint (ADMET)	= 17 uL/min/10e6 cells	In vitro intrinsic clearance of the compound against rat hepatocytes	ChEMBL.	16154744
IC50 (binding)	= 7.9 nM	Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells	ChEMBL.	16154744
IC50 (binding)	= 7.9 nM	Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells	ChEMBL.	16154744

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: CHEMBL370826

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 345332