TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 383.871 | Formula: C21H22ClN3O2
H donors: 0 H acceptors: 2 LogP: 4.35 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)N1CC[C@@H](C1)N(c1ccc(c(c1)Cl)C#N)Cc1ccccc1C
InChi: 1S/C21H22ClN3O2/c1-15-5-3-4-6-17(15)13-25(18-8-7-16(12-23)20(22)11-18)19-9-10-24(14-19)21(26)27-2/h3-8,11,19H,9-10,13-14H2,1-2H3/t19-/m0/s1
InChiKey: WIJJCLHTLMPDEH-IBGZPJMESA-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	progesterone receptor	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 9	490 aa	441 aa	21.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0677	0.2306
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0073	0.1254	0.4273
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0047	0.0677	0.0539
Trichomonas vaginalis	penicillin-binding protein, putative	0.0073	0.1254	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0129	0.2507	0.8537
Brugia malayi	hypothetical protein	0.0147	0.2893	0.9739
Schistosoma mansoni	hypothetical protein	0.0102	0.189	0.5926
Echinococcus multilocularis	tar DNA binding protein	0.0129	0.2507	0.3294
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.2507	0.825
Loa Loa (eye worm)	hypothetical protein	0.0149	0.2936	1
Mycobacterium ulcerans	beta-lactamase	0.0073	0.1254	0.5
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1254	0.4273
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.2507	0.825
Brugia malayi	hypothetical protein	0.015	0.297	1
Loa Loa (eye worm)	beta-lactamase	0.0073	0.1254	0.4273
Schistosoma mansoni	hypothetical protein	0.0047	0.0677	0.1349
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0047	0.0677	0.2306
Brugia malayi	TAR-binding protein	0.0129	0.2507	0.8439
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0073	0.1254	0.3527
Toxoplasma gondii	ABC1 family protein	0.0073	0.1254	1
Echinococcus granulosus	tumor protein p63	0.033	0.696	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0319	0.1088
Loa Loa (eye worm)	RNA binding protein	0.0129	0.2507	0.8537
Brugia malayi	beta-lactamase family protein	0.0073	0.1254	0.4223
Brugia malayi	hypothetical protein	0.0024	0.0176	0.0591
Brugia malayi	RNA binding protein	0.0129	0.2507	0.8439
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.2507	0.825
Echinococcus multilocularis	tumor protein p63	0.033	0.696	1
Brugia malayi	Cytochrome P450 family protein	0.0027	0.0238	0.0802
Entamoeba histolytica	hypothetical protein	0.015	0.297	0.5
Brugia malayi	intermediate filament protein	0.0031	0.0319	0.1075
Entamoeba histolytica	hypothetical protein	0.015	0.297	0.5
Schistosoma mansoni	hypothetical protein	0.0047	0.0677	0.1349
Onchocerca volvulus		0.0073	0.1254	0.3633
Mycobacterium leprae	conserved hypothetical protein	0.0073	0.1254	0.5
Schistosoma mansoni	hypothetical protein	0.0047	0.0677	0.1349
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.015	0.297	0.3992
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0149	0.2936	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0319	0.1075
Trichomonas vaginalis	esterase, putative	0.0073	0.1254	0.5
Schistosoma mansoni	hypothetical protein	0.0047	0.0677	0.1349
Onchocerca volvulus		0.0073	0.1254	0.3633
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0319	0.1088
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.2507	0.825
Brugia malayi	beta-lactamase family protein	0.0073	0.1254	0.4223
Trichomonas vaginalis	penicillin-binding protein, putative	0.0073	0.1254	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0073	0.1254	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0319	0.1088
Echinococcus granulosus	tar DNA binding protein	0.0129	0.2507	0.3294
Trypanosoma cruzi	hypothetical protein, conserved	0.0073	0.1254	1
Echinococcus multilocularis	GPCR, family 2	0.0047	0.0677	0.0539
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1254	0.4273
Onchocerca volvulus		0.0073	0.1254	0.3633
Echinococcus granulosus	GPCR family 2	0.0047	0.0677	0.0539
Entamoeba histolytica	hypothetical protein	0.015	0.297	0.5
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1254	0.4273
Mycobacterium ulcerans	esterase/lipase LipP	0.0073	0.1254	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0176	0.0598
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0073	0.1254	0.4223
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0176	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0129	0.2507	0.8537
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0149	0.2936	0.9884
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0047	0.0677	0.0539
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1254	0.4273
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.1254	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0073	0.1254	1
Brugia malayi	Latrophilin receptor protein 2	0.0047	0.0677	0.2279
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0073	0.1254	0.1408
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.0238	0.0811
Brugia malayi	RNA recognition motif domain containing protein	0.0129	0.2507	0.8439
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0149	0.2936	0.9884
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.015	0.297	0.3992
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0047	0.0677	0.0539
Trypanosoma cruzi	hypothetical protein, conserved	0.0073	0.1254	1
Onchocerca volvulus		0.0147	0.2893	1
Entamoeba histolytica	hypothetical protein	0.015	0.297	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0704	0.2398
Onchocerca volvulus		0.0048	0.0704	0.1495
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.0704	0.1451
Loa Loa (eye worm)	hypothetical protein	0.0102	0.189	0.6439
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.2507	0.825
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0047	0.0677	0.0539
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0047	0.0677	0.2279
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.1254	0.5
Mycobacterium leprae	Probable lipase LipE	0.0073	0.1254	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0073	0.1254	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1254	0.4273
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0073	0.1254	0.3527
Brugia malayi	beta-lactamase	0.0073	0.1254	0.4223
Brugia malayi	latrophilin 2 splice variant baaae	0.0102	0.189	0.6364
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0176	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0307	0.1045
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.1254	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0073	0.1254	0.1408
Schistosoma mansoni	transcription factor LCR-F1	0.015	0.297	1
Leishmania major	hypothetical protein, conserved	0.0073	0.1254	1
Mycobacterium ulcerans	hypothetical protein	0.0073	0.1254	0.5
Mycobacterium ulcerans	lipase LipD	0.0073	0.1254	0.5
Loa Loa (eye worm)	hypothetical protein	0.0147	0.2893	0.9853
Schistosoma mansoni	hypothetical protein	0.015	0.297	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1254	0.4273

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 64 %	Agonist activity at PR in human T47D cells relative to progesterone	ChEMBL.	19926282
EC50 (functional)	= 4 nM	Agonist activity at PR in human T47D cells	ChEMBL.	19926282
IC50 (binding)	= 12 nM	Inhibition of PR	ChEMBL.	19926282
IC50 (ADMET)	= 0.68 uM	Inhibition of CYP2C9	ChEMBL.	19926282
IC50 (ADMET)	= 22 uM	Inhibition of CYP2D6	ChEMBL.	19926282

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: CHEMBL592016

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 1087916