Detailed information for compound 212005

Basic information

Technical information
  • TDR Targets ID: 212005
  • Name: 4-[[7-chloro-3-methyl-4-oxo-2-(pyrrolidin-1-y lmethyl)quinazolin-6-yl]methyl-prop-2-ynylami no]-N-(pyridin-3-ylmethyl)benzamide
  • MW: 555.07 | Formula: C31H31ClN6O2
  • H donors: 1 H acceptors: 3 LogP: 3.49 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: C#CCN(c1ccc(cc1)C(=O)NCc1cccnc1)Cc1cc2c(cc1Cl)nc(n(c2=O)C)CN1CCCC1
  • InChi: 1S/C31H31ClN6O2/c1-3-13-38(25-10-8-23(9-11-25)30(39)34-19-22-7-6-12-33-18-22)20-24-16-26-28(17-27(24)32)35-29(36(2)31(26)40)21-37-14-4-5-15-37/h1,6-12,16-18H,4-5,13-15,19-21H2,2H3,(H,34,39)
  • InChiKey: AQSSTDOQVNXAQP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[7-chloro-3-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynyl-amino]-N-(3-pyridylmethyl)benzamide
  • 4-[[7-chloro-3-methyl-4-oxo-2-(1-pyrrolidinylmethyl)-6-quinazolinyl]methyl-prop-2-ynylamino]-N-(3-pyridylmethyl)benzamide
  • 4-[[7-chloro-3-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynyl-amino]-N-(pyridin-3-ylmethyl)benzamide
  • 4-[[7-chloro-4-keto-3-methyl-2-(pyrrolidinomethyl)quinazolin-6-yl]methyl-propargyl-amino]-N-(3-pyridylmethyl)benzamide
  • 4-[[7-chloro-4-keto-3-methyl-2-(pyrrolidin-1-ylmethyl)quinazolin-6-yl]methyl-propargyl-amino]-N-(3-pyridylmethyl)benzamide

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
Chlamydia trachomatis dihydrofolate reductase 2.1217 1 0.5
Schistosoma mansoni dihydrofolate reductase 2.1217 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 1.1445 0.4733 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 1.1445 0.4733 0.5
Echinococcus granulosus dihydrofolate reductase 2.1217 1 1
Loa Loa (eye worm) dihydrofolate reductase 2.1217 1 1
Brugia malayi Dihydrofolate reductase 2.1217 1 1
Onchocerca volvulus 0.2662 0 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 1.1445 0.4733 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 2.1217 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 1.1445 0.4733 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 1.1445 0.4733 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 2.1217 1 1
Echinococcus multilocularis dihydrofolate reductase 2.1217 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 1.1445 0.4733 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 2.1217 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.7 nM Growth inhibitory activity against human lymphoblastoid W1L2 cell line ChEMBL. 12166942
IC50 (functional) = 0.7 nM Growth inhibitory activity against human lymphoblastoid W1L2 cell line ChEMBL. 12166942
IC50 (functional) = 0.76 nM Growth inhibitory activity against human lymphoblastoid W1L2 cell line in presence of 10 uM thymidine/50 uM hypoxanthine ChEMBL. 12166942
IC50 (functional) = 0.76 nM Growth inhibitory activity against human lymphoblastoid W1L2 cell line in presence of 10 uM thymidine/50 uM hypoxanthine ChEMBL. 12166942
IC50 (functional) = 2400 nM Growth inhibitory activity against human lymphoblastoid W1L2:R865 cell line ChEMBL. 12166942
ND 0 Solubility of the compound at pH 6.0 was determined; ND is defined as not determined ChEMBL. 12166942
ND 0 Solubility of the compound at pH 7.4 was determined; ND is defined as not determined ChEMBL. 12166942

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12166942

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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