Detailed information for compound 1603634

Basic information

Technical information
  • TDR Targets ID: 1603634
  • Name: [6-cyano-4-oxo-1,3-di(phenyl)-2-sulfanylidene thieno[5,4-d]pyrimidin-5-yl] 4-(trifluorometh yl)benzoate
  • MW: 549.544 | Formula: C27H14F3N3O3S2
  • H donors: 0 H acceptors: 3 LogP: 6.89 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1sc2c(c1OC(=O)c1ccc(cc1)C(F)(F)F)c(=O)n(c(=S)n2c1ccccc1)c1ccccc1
  • InChi: 1S/C27H14F3N3O3S2/c28-27(29,30)17-13-11-16(12-14-17)25(35)36-22-20(15-31)38-24-21(22)23(34)32(18-7-3-1-4-8-18)26(37)33(24)19-9-5-2-6-10-19/h1-14H
  • InChiKey: QUBWWRLPDIUNCX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [6-cyano-4-oxo-1,3-di(phenyl)-2-thioxo-thieno[5,4-d]pyrimidin-5-yl] 4-(trifluoromethyl)benzoate
  • 4-(trifluoromethyl)benzoic acid [6-cyano-4-oxo-1,3-di(phenyl)-2-thioxo-5-thieno[5,4-d]pyrimidinyl] ester
  • 4-(trifluoromethyl)benzoic acid [6-cyano-4-keto-1,3-di(phenyl)-2-thioxo-thieno[5,4-d]pyrimidin-5-yl] ester
  • [6-cyano-4-oxo-1,3-di(phenyl)-2-sulfanylidene-thieno[5,4-d]pyrimidin-5-yl] 4-(trifluoromethyl)benzoate
  • NCI60_025085
  • 6-Cyano-4-oxo-1,3-diphenyl-2-thioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-5-yl 4-(trifluoromethyl)benzoate
  • AIDS-145732
  • AIDS145732
  • NSC671133

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
Loa Loa (eye worm) phosphatidylinositol 3 0.6015 0.876 1
Loa Loa (eye worm) hypothetical protein 0.1264 0.0719 0.0346
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.12 0.0611 0.5
Entamoeba histolytica hypothetical protein 0.2855 0.3412 0.6931
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.3482 0.4472 0.9555
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.12 0.0611 0.0426
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.3588 0.4652 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.6748 1 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.3588 0.4652 1
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.5832 0.845 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.3588 0.4652 1
Loa Loa (eye worm) hypothetical protein 0.2324 0.2513 0.2499
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase 0.5832 0.845 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.2464 0.275 0.5294
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.2464 0.275 0.5294
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.2324 0.2513 0.4706
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.1731 0.151 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.3588 0.4652 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.316 0.3928 0.8209
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1591 0.1273 0.1637
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.3588 0.4652 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.6748 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.3588 0.4652 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.3588 0.4652 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.2855 0.3412 0.6931

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.705 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.678 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) -4.604 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.599 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.582 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) -4.53 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) -4.53 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.528 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) -4.481 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.415 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

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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