Detailed information for compound 1039808

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.274 | Formula: C20H17Cl2N3O
  • H donors: 0 H acceptors: 2 LogP: 5.29 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1Cl)N(C(c1onc(c1)C)C)Cc1ccccc1Cl
  • InChi: 1S/C20H17Cl2N3O/c1-13-9-20(26-24-13)14(2)25(12-16-5-3-4-6-18(16)21)17-8-7-15(11-23)19(22)10-17/h3-10,14H,12H2,1-2H3
  • InChiKey: MWUDMNDCUJFTIP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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 19 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) 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
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.3041 0.5646
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.4593 1
Loa Loa (eye worm) inositol-1 0.0041 0.2511 0.2511
Entamoeba histolytica hypothetical protein 0.0078 0.5386 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.4593 1
Loa Loa (eye worm) hypothetical protein 0.0136 1 1
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0659 0.0659
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0659 0.0659
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.4593 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.2511 0.5
Entamoeba histolytica hypothetical protein 0.0078 0.5386 1
Brugia malayi Inositol-1 0.0041 0.2511 0.2511
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.2511 0.4662
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0659 0.0659
Loa Loa (eye worm) hypothetical protein 0.0018 0.0659 0.0659
Schistosoma mansoni hypothetical protein 0.0018 0.0659 0.1224
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.3041 0.5646
Schistosoma mansoni hypothetical protein 0.0018 0.0659 0.1224
Entamoeba histolytica hypothetical protein 0.0078 0.5386 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.3041 0.3041
Schistosoma mansoni inositol monophosphatase 0.0041 0.2511 0.4662
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.2172 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0659 0.1224
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.2261 0.2261
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.3641 0.3641
Brugia malayi hypothetical protein 0.0078 0.5386 0.5386
Echinococcus granulosus GPCR family 2 0.0018 0.0659 0.1224
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.3041 0.3041
Schistosoma mansoni inositol monophosphatase 0.0041 0.2511 0.4662
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.2511 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0078 0.5386 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.4593 0.8526
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.3041 0.5646
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0659 0.1224
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.3041 0.5646
Loa Loa (eye worm) hypothetical protein 0.0038 0.2261 0.2261
Brugia malayi Cytochrome P450 family protein 0.0027 0.1431 0.1431
Onchocerca volvulus Huntingtin homolog 0.0136 1 1
Onchocerca volvulus Huntingtin homolog 0.0136 1 1
Schistosoma mansoni hypothetical protein 0.0078 0.5386 1
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.4593 0.8526
Schistosoma mansoni hypothetical protein 0.0018 0.0659 0.1224
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.2511 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.2511 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.0659 0.1224
Entamoeba histolytica hypothetical protein 0.0078 0.5386 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.4593 0.8526
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.2511 0.4662
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.2511 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.4593 0.8526
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.3041 0.5646
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.3641 0.3641
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.3041 0.5646
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0078 0.5386 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.2511 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.1431 0.1431
Echinococcus multilocularis GPCR, family 2 0.0018 0.0659 0.1224
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.4593 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0659 0.1224
Loa Loa (eye worm) hypothetical protein 0.0055 0.3641 0.3641
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.4593 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0078 0.5386 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 0.2511 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.2261 0.4198
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.4593 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.3041 0.5646
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.3641 0.3641
Loa Loa (eye worm) hypothetical protein 0.0136 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0659 0.1224

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 272 nM Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay ChEMBL. 19376703
IC50 (binding) = 20 nM Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay ChEMBL. 19376703
IC50 (ADMET) < 0.033 uM Inhibition of CYP2C19 ChEMBL. 19376703
Intrinsic activity (functional) = 22 % Intrinsic agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay relative to progesterone ChEMBL. 19376703

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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