Detailed information for compound 38109

Basic information

Technical information
  • TDR Targets ID: 38109
  • Name: 5-[bis(4-chlorophenyl)methyl]pyrimidine
  • MW: 315.197 | Formula: C17H12Cl2N2
  • H donors: 0 H acceptors: 2 LogP: 4.83 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(c1ccc(cc1)Cl)c1cncnc1
  • InChi: 1S/C17H12Cl2N2/c18-15-5-1-12(2-6-15)17(14-9-20-11-21-10-14)13-3-7-16(19)8-4-13/h1-11,17H
  • InChiKey: FOQIAMHLCXUKND-UHFFFAOYSA-N  

Network

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Synonyms

  • LY 56110
  • 26766-37-0
  • LY-56110
  • AIDS-132592
  • NCI60_008515
  • 5-(Bis(4-chlorophenyl)methyl)pyrimidine
  • AIDS132592
  • NSC626917
  • {5-[Bis(4-chlorophenyl)methyl]pyrimidine}
  • Pyrimidine, 5-(bis(4-chlorophenyl)methyl)-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Cytochrome P450 19A1 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
Loa Loa (eye worm) cytochrome P450 family protein Cytochrome P450 19A1   508 aa 450 aa 21.1 %
Drosophila melanogaster Cytochrome P450-4d1 Cytochrome P450 19A1   508 aa 464 aa 24.6 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 19A1   508 aa 465 aa 21.5 %
Brugia malayi Cytochrome P450 family protein Cytochrome P450 19A1   508 aa 448 aa 20.8 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 19A1   508 aa 473 aa 18.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.19559 1 0.5
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.19559 1 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.19559 1 0.5
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.19559 1 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.19559 1 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.19559 1 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.155181 0.51354 0.51354
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.19559 1 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.19559 1 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.19559 1 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.19559 1 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.149328 0.443075 0.443075

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.055 uM In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome ChEMBL. 2296032
EC50 (binding) = 0.055 uM In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]-androstenedione and NADPH-generating system. ChEMBL. 3612685
EC50 (binding) = 0.055 uM In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome ChEMBL. 2296032
EC50 (binding) = 0.055 uM In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]-androstenedione and NADPH-generating system. ChEMBL. 3612685
GI50 (functional) -4.925 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) -4.88 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) -4.849 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) -4.799 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) -4.758 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) -4.735 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) -4.717 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) -4.64 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
IC50 (functional) = 0.6825 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
IC50 (functional) = 0.683 uM Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Tulahuen expressing the beta- galactosidase gene infected rat L6 cells after 96 hrs ChEMBL. 22536986
IC90 (functional) = 6.78 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
Ki (binding) = 29 nM Binding affinity for Cytochrome P450 19A1 ChEMBL. 2231592
Ki (binding) = 29 nM Binding affinity for Cytochrome P450 19A1 ChEMBL. 2231592

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 22536986

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

3 literature references were collected for this gene.

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