Detailed information for compound 1729492

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.813 | Formula: C20H15ClN4
  • H donors: 0 H acceptors: 3 LogP: 4.25 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc2c(cc1c1cncc3c1cccc3)CCc1n2c(C)nn1
  • InChi: 1S/C20H15ClN4/c1-12-23-24-20-7-6-13-8-16(18(21)9-19(13)25(12)20)17-11-22-10-14-4-2-3-5-15(14)17/h2-5,8-11H,6-7H2,1H3
  • InChiKey: UBCIZDZFHHHVLK-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 11, subfamily B, polypeptide 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 11, subfamily B, polypeptide 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii cytochrome p450 superfamily protein Get druggable targets OG5_134469 All targets in OG5_134469
Neospora caninum Os02g0824100 protein, related Get druggable targets OG5_134469 All targets in OG5_134469
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cysteine peptidase, putative 0.0066 0.0346 0.2467
Brugia malayi Glutamate receptor 1 precursor 0.042 0.2734 1
Echinococcus multilocularis lamin dm0 0.0028 0.0088 0.0072
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0215 0.1352 0.1338
Leishmania major cathepsin L-like protease 0.0066 0.0346 0.2467
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0016 0.5
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0017 0.0016 0.0059
Echinococcus multilocularis nmda type glutamate receptor 0.0215 0.1352 0.1338
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0346 0.5
Plasmodium falciparum cysteine proteinase falcipain 3 0.0017 0.0016 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.042 0.2734 0.2722
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0346 0.5
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0017 0.0016 0.5
Schistosoma mansoni hypothetical protein 0.042 0.2734 0.6516
Loa Loa (eye worm) hypothetical protein 0.0017 0.0016 0.0059
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0635 0.4187 0.4178
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0016 0.5
Echinococcus granulosus intermediate filament protein 0.0028 0.0088 0.0072
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0017 0.0016 0.0059
Echinococcus granulosus receptor type guanylyl cyclase 0.0215 0.1352 0.1338
Onchocerca volvulus 0.0215 0.1352 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0016 0.5
Echinococcus granulosus lamin dm0 0.0028 0.0088 0.0072
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.0259 0.0582
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.042 0.2734 0.2722
Echinococcus granulosus glutamate NMDA receptor subunit 0.042 0.2734 0.2722
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0016 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0016 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0016 0.5
Echinococcus granulosus tumor protein p63 0.0365 0.236 0.2347
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0215 0.1352 0.4946
Loa Loa (eye worm) RGC/RGC protein kinase 0.0215 0.1352 0.4946
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0635 0.4187 0.4178
Trypanosoma cruzi extracellular receptor, putative 0.0215 0.1352 1
Onchocerca volvulus 0.0053 0.0259 0.1818
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0215 0.1352 0.1338
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0346 0.5
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0215 0.1352 0.4946
Brugia malayi intermediate filament protein 0.0028 0.0088 0.0321
Loa Loa (eye worm) hypothetical protein 0.0027 0.0084 0.0308
Loa Loa (eye worm) hypothetical protein 0.0215 0.1352 0.4946
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0215 0.1352 0.1338
Schistosoma mansoni tyrosine kinase 0.0215 0.1352 0.3203
Trypanosoma cruzi cysteine peptidase, putative 0.0066 0.0346 0.2467
Brugia malayi metabotropic glutamate receptor type 2 0.0215 0.1352 0.4946
Loa Loa (eye worm) cysteine protease 0.0017 0.0016 0.0059
Loa Loa (eye worm) fibroinase 0.0017 0.0016 0.0059
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0346 0.5
Trypanosoma cruzi major cysteine proteinase, putative 0.0052 0.025 0.1751
Schistosoma mansoni intermediate filament proteins 0.0028 0.0088 0.0172
Onchocerca volvulus 0.0215 0.1352 1
Echinococcus granulosus nmda type glutamate receptor 0.0215 0.1352 0.1338
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0016 0.5
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.042 0.2734 0.2722
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.006 0.0307 0.2177
Leishmania major cathepsin L-like protease 0.0066 0.0346 0.2467
Brugia malayi Receptor family ligand binding region containing protein 0.0215 0.1352 0.4946
Trypanosoma cruzi cysteine peptidase, putative 0.0066 0.0346 0.2467
Brugia malayi Cathepsin L-like precursor 0.0017 0.0016 0.0059
Onchocerca volvulus 0.0028 0.0088 0.0536
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0635 0.4187 0.4178
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.1077 0.7165 0.5
Brugia malayi Guanylyl cyclase protein 23 0.0215 0.1352 0.4946
Loa Loa (eye worm) glutamate receptor 1 0.042 0.2734 1
Echinococcus granulosus glutamate receptor subunit protein glur 0.042 0.2734 0.2722
Leishmania major extracellular receptor, putative 0.0215 0.1352 1
Brugia malayi Receptor family ligand binding region containing protein 0.0215 0.1352 0.4946
Toxoplasma gondii cytochrome p450 superfamily protein 0.0918 0.6092 1
Echinococcus multilocularis NMDA receptor 0.042 0.2734 0.2722
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0017 0.0016 0.5
Schistosoma mansoni tyrosine kinase 0.0215 0.1352 0.3203
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0017 0.0016 0.5
Schistosoma mansoni lamin 0.0028 0.0088 0.0172
Echinococcus granulosus metabotropic glutamate receptor 5 0.0215 0.1352 0.1338
Echinococcus multilocularis glutamate receptor 2 0.042 0.2734 0.2722
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.0215 0.1352 0.4946
Brugia malayi Cathepsin L-like precursor 0.0017 0.0016 0.0059
Echinococcus multilocularis glutamate receptor 2 0.0635 0.4187 0.4178
Loa Loa (eye worm) hypothetical protein 0.0215 0.1352 0.4946
Brugia malayi Cathepsin L-like precursor 0.0017 0.0016 0.0059
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0635 0.4187 0.4178
Brugia malayi Cathepsin L-like precursor 0.0017 0.0016 0.0059
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0016 0.5
Schistosoma mansoni glutamate receptor kainate 0.042 0.2734 0.6516
Echinococcus granulosus atrial natriuretic peptide receptor 0.0215 0.1352 0.1338
Schistosoma mansoni glutamate receptor NMDA 0.042 0.2734 0.6516
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0016 0.5
Trypanosoma cruzi cruzipain precursor, putative 0.0066 0.0346 0.2467
Brugia malayi Metabotropic glutamate receptor precursor. 0.0215 0.1352 0.4946
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0346 0.5
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0215 0.1352 1
Entamoeba histolytica hypothetical protein 0.0215 0.1352 1
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.042 0.2734 0.2722
Schistosoma mansoni protein kinase 0.0215 0.1352 0.3203
Echinococcus granulosus metabotropic glutamate receptor 2 0.0215 0.1352 0.1338
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0635 0.4187 0.4178
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0088 0.0321
Onchocerca volvulus 0.0028 0.0088 0.0536
Loa Loa (eye worm) ctsf protein 0.0017 0.0016 0.0059
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0346 0.5
Echinococcus granulosus glutamate receptor 2 0.0635 0.4187 0.4178
Schistosoma mansoni glutamate receptor kainate 0.042 0.2734 0.6516
Echinococcus multilocularis lamin 0.0028 0.0088 0.0072
Schistosoma mansoni ATP-binding cassette transporter 0.042 0.2734 0.6516
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.1077 0.7165 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0016 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 0.042 0.2734 0.2722
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0088 0.0321
Echinococcus multilocularis glutamate receptor 2 0.0215 0.1352 0.1338
Loa Loa (eye worm) glutamate receptor 0.0215 0.1352 0.4946
Schistosoma mansoni lamin 0.0028 0.0088 0.0172
Loa Loa (eye worm) hypothetical protein 0.0215 0.1352 0.4946
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0016 0.5
Leishmania major cathepsin L-like protease 0.0066 0.0346 0.2467
Loa Loa (eye worm) RGC/RGC protein kinase 0.0215 0.1352 0.4946
Echinococcus multilocularis glutamate receptor subunit protein glur 0.042 0.2734 0.2722
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0017 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0259 0.0948
Schistosoma mansoni glutamate receptor NMDA 0.0635 0.4187 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0016 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.0215 0.1352 0.4946
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.0215 0.1352 0.4946
Schistosoma mansoni metabotropic glutamate receptor 0.0215 0.1352 0.3203
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0346 0.5
Loa Loa (eye worm) hypothetical protein 0.0215 0.1352 0.4946
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.1077 0.7165 0.5
Plasmodium vivax vivapain-2 0.0017 0.0016 0.5
Echinococcus multilocularis musashi 0.0028 0.0088 0.0072
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.1077 0.7165 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0016 0.5
Brugia malayi Glutamate receptor 2 precursor 0.042 0.2734 1
Plasmodium vivax vivapain-2 0.0017 0.0016 0.5
Schistosoma mansoni glutamate receptor AMPA 0.042 0.2734 0.6516
Loa Loa (eye worm) RGC/RGC protein kinase 0.0215 0.1352 0.4946
Schistosoma mansoni glutamate receptor AMPA 0.042 0.2734 0.6516
Chlamydia trachomatis glutamine binding protein 0.1077 0.7165 0.5
Loa Loa (eye worm) glutamate receptor 2 0.042 0.2734 1
Echinococcus granulosus tyrosine kinase 0.0215 0.1352 0.1338
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0635 0.4187 0.4178
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0346 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.0215 0.1352 0.4946
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0088 0.0321
Schistosoma mansoni metabotropic glutamate receptor 0.0215 0.1352 0.3203
Echinococcus granulosus glutamate receptor 2 0.0215 0.1352 0.1338
Echinococcus granulosus lamin 0.0028 0.0088 0.0072
Brugia malayi Cathepsin L-like precursor 0.0017 0.0016 0.0059
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0016 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0016 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.042 0.2734 0.2722
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.1077 0.7165 0.5
Echinococcus multilocularis tyrosine kinase 0.0215 0.1352 0.1338
Brugia malayi Cathepsin L-like precursor 0.0017 0.0016 0.0059
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0016 0.5
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0215 0.1352 0.4946
Loa Loa (eye worm) hypothetical protein 0.0215 0.1352 0.4946
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0346 0.5
Echinococcus multilocularis tumor protein p63 0.0365 0.236 0.2347
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0215 0.1352 0.4946
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0635 0.4187 0.4178
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0016 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0016 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0635 0.4187 0.4178
Echinococcus multilocularis receptor type guanylyl cyclase 0.0215 0.1352 0.1338
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0346 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0346 0.5
Brugia malayi hypothetical protein 0.0215 0.1352 0.4946
Loa Loa (eye worm) hypothetical protein 0.0028 0.0088 0.0321
Brugia malayi Papain family cysteine protease containing protein 0.0017 0.0016 0.0059
Schistosoma mansoni glutamate receptor kainate 0.042 0.2734 0.6516
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0016 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 17 nM Inhibition of human Cyp11B2 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 50 mins by HPLC analysis ChEMBL. 24900679
IC50 (binding) > 10000 nM Inhibition of human Cyp11B1 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 25 mins by HPLC analysis ChEMBL. 24900679

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.

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