Detailed information for compound 1009529

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.798 | Formula: C20H14ClN3O
  • H donors: 2 H acceptors: 3 LogP: 4.25 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)Cl)c1cccnc1
  • InChi: 1S/C20H14ClN3O/c21-16-7-3-13(4-8-16)18-19(15-2-1-11-22-12-15)24-20(23-18)14-5-9-17(25)10-6-14/h1-12,25H,(H,23,24)
  • InChiKey: GOSRVAHFGDUDAX-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 cytochrome P450, family 19, subfamily A, polypeptide 1 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
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi cytochrome P450, putative cytochrome P450, family 19, subfamily A, polypeptide 1 503 aa 425 aa 18.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.2257 0.2155
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2257 0.7483
Echinococcus granulosus lamin 0.003 0.0982 0.319
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2257 0.7483
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2257 0.6304
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.1594 0.5251
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0982 0.0982
Brugia malayi hypothetical protein 0.004 0.1594 0.1482
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3005 1
Loa Loa (eye worm) TAR-binding protein 0.0063 0.3005 0.3005
Echinococcus multilocularis lamin dm0 0.003 0.0982 0.319
Echinococcus granulosus tar DNA binding protein 0.0063 0.3005 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.1594 0.5251
Schistosoma mansoni hypothetical protein 0.004 0.1594 0.3025
Brugia malayi TAR-binding protein 0.0063 0.3005 0.2913
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2257 0.6304
Onchocerca volvulus 0.0177 1 1
Echinococcus multilocularis tar DNA binding protein 0.0063 0.3005 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3005 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2257 0.7483
Loa Loa (eye worm) intermediate filament protein 0.003 0.0982 0.0982
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3005 1
Entamoeba histolytica hypothetical protein 0.004 0.1594 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2257 0.7483
Loa Loa (eye worm) hypothetical protein 0.0014 0.0034 0.0034
Loa Loa (eye worm) RNA binding protein 0.0063 0.3005 0.3005
Brugia malayi intermediate filament protein 0.003 0.0982 0.0862
Loa Loa (eye worm) hypothetical protein 0.0029 0.0948 0.0948
Echinococcus multilocularis musashi 0.003 0.0982 0.319
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0131 0.0131
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.3005 0.2913
Entamoeba histolytica hypothetical protein 0.004 0.1594 0.5
Echinococcus granulosus lamin dm0 0.003 0.0982 0.319
Echinococcus granulosus intermediate filament protein 0.003 0.0982 0.319
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3005 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.1594 0.3025
Echinococcus multilocularis lamin 0.003 0.0982 0.319
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0982 0.0862
Loa Loa (eye worm) hypothetical protein 0.0177 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.3005 0.3005
Loa Loa (eye worm) hypothetical protein 0.003 0.0982 0.0982
Entamoeba histolytica hypothetical protein 0.004 0.1594 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2257 0.6304
Brugia malayi RNA binding protein 0.0063 0.3005 0.2913
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.2257 0.2257
Entamoeba histolytica hypothetical protein 0.004 0.1594 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3005 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.158 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.967 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.9 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.887 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.845 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.838 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.801 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) = 47.7 nM Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH ChEMBL. 19072235
Ki (binding) = 15.1 nM Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by Lineweaver-Burke plot in presence of NADPH ChEMBL. 19072235

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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