Detailed information for compound 1563500

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.813 | Formula: C21H15ClFN3O4
  • H donors: 1 H acceptors: 3 LogP: 3.28 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C=C/c1cc(cc(c1)F)Oc1ccc(cc1OCCn1ccc(=O)[nH]c1=O)Cl
  • InChi: 1S/C21H15ClFN3O4/c22-15-3-4-18(30-17-11-14(2-1-6-24)10-16(23)13-17)19(12-15)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
  • InChiKey: FWMJMXYONYSPRM-OWOJBTEDSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.014 0.0225 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0393 0.1123 0.1123
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.014 0.0225 0.2005
Leishmania major dihydrofolate reductase-thymidylate synthase 0.014 0.0225 0.5
Wolbachia endosymbiont of Brugia malayi cytochrome c oxidase, subunit 1 0.0083 0.0024 0.0215
Onchocerca volvulus Cytochrome c oxidase subunit 1 homolog 0.0083 0.0024 0.0911
Mycobacterium tuberculosis Iron-dependent repressor and activator IdeR 0.1974 0.6724 0.6724
Schistosoma mansoni cytochrome oxidase subunit 0.0083 0.0024 0.0236
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.014 0.0225 0.2005
Mycobacterium tuberculosis Probable cytochrome C oxidase polypeptide I CtaD (cytochrome AA3 subunit 1) 0.0083 0.0024 0.0024
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0393 0.1123 0.1123
Schistosoma mansoni cytochrome oxidase subunit 0.0083 0.0024 0.0236
Schistosoma mansoni cytochrome oxidase subunit 0.0083 0.0024 0.0236
Mycobacterium ulcerans cytochrome C oxidase polypeptide I CtaD 0.0083 0.0024 0.0024
Echinococcus granulosus cytochrome c oxidase subunit 1 0.0083 0.0024 0.0236
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0365 0.1024 0.1024
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.2899 1 1
Echinococcus granulosus dihydrofolate reductase 0.0365 0.1024 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0365 0.1024 0.1024
Schistosoma mansoni hypothetical protein 0.0169 0.033 0.3219
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0393 0.1123 1
Schistosoma mansoni dihydrofolate reductase 0.0365 0.1024 1
Mycobacterium tuberculosis Arylamine N-acetyltransferase Nat (arylamine acetylase) 0.0671 0.2108 0.2108
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0365 0.1024 0.1024
Trichomonas vaginalis hypothetical protein 0.0393 0.1123 0.5
Mycobacterium tuberculosis Probable transcriptional repressor SirR 0.1974 0.6724 0.6724
Schistosoma mansoni hypothetical protein 0.0169 0.033 0.3219
Plasmodium falciparum enoyl-acyl carrier reductase 0.0393 0.1123 1
Mycobacterium leprae PROBABLE CYTOCHROME C OXIDASE POLYPEPTIDE I CTAD (CYTOCHROME AA3 SUBUNIT 1) 0.0083 0.0024 0.0024
Mycobacterium ulcerans transcriptional repressor SirR 0.1974 0.6724 0.6724
Echinococcus granulosus geminin 0.0169 0.033 0.3219
Brugia malayi dihydrofolate reductase family protein 0.0365 0.1024 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.014 0.0225 0.183
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0393 0.1123 1
Echinococcus multilocularis dihydrofolate reductase 0.0365 0.1024 1
Chlamydia trachomatis metal ABC transporter permease 0.0404 0.116 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.014 0.0225 0.5
Mycobacterium ulcerans cytochrome C oxidase polypeptide I CtaD 0.0083 0.0024 0.0024
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.2899 1 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0393 0.1123 0.726
Onchocerca volvulus 0.0083 0.0024 0.0911
Loa Loa (eye worm) dihydrofolate reductase 0.0365 0.1024 1
Mycobacterium ulcerans iron-dependent repressor and activator IdeR 0.1974 0.6724 0.6724
Onchocerca volvulus 0.0151 0.0265 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0393 0.1123 0.1123
Treponema pallidum cation-activated repressor protein (troR) 0.1397 0.468 0.5
Mycobacterium leprae IRON-DEPENDENT REPRESSOR AND ACTIVATOR IDER 0.1974 0.6724 0.6724
Schistosoma mansoni cytochrome oxidase subunit 0.0083 0.0024 0.0236
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0393 0.1123 1
Plasmodium vivax cytochrome c oxidase subunit I 0.0083 0.0024 0.0215
Mycobacterium ulcerans arylamine N-acetyltransferase Nat 0.0671 0.2108 0.2108
Brugia malayi Dihydrofolate reductase 0.0365 0.1024 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 48 uM Cytotoxicity against human MT2 cells infected with HIV1 3B by MTT assay ChEMBL. 22081993
CC50 (ADMET) = 48 uM Cytotoxicity against human MT2 cells infected with HIV1 NL4.3 by MTT assay ChEMBL. 22081993

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

No literature references available for this target.

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