Detailed information for compound 70968
Basic information
Technical information
- Name: Unnamed compound
- MW: 319.793 | Formula: C14H18ClN7
-
H donors: 2
H acceptors: 2
LogP: 3.27
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CCc1nc(N)nc(c1c1ccc(c(c1)/N=N/N(C)C)Cl)N
- InChi: 1S/C14H18ClN7/c1-4-10-12(13(16)19-14(17)18-10)8-5-6-9(15)11(7-8)20-21-22(2)3/h5-7H,4H2,1-3H3,(H4,16,17,18,19)/b21-20+
- InChiKey: WFFVOYIYKQPAFS-QZQOTICOSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | Starlite/ChEMBL | References |
| Rattus norvegicus | Dihydrofolate reductase | Starlite/ChEMBL | References |
| Pneumocystis carinii | Dihydrofolate reductase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.3205 | 0.4412 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2812 | 0.3807 | 0.3684 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.2812 | 0.3807 | 0.3684 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.6831 | 1 | 1 |
| Echinococcus granulosus | sterol regulatory element binding protein | 0.2812 | 0.3807 | 0.3684 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0341 | 0 | 0.5 |
| Echinococcus multilocularis | protein dispatched 1 | 0.2812 | 0.3807 | 0.3684 |
| Loa Loa (eye worm) | hypothetical protein | 0.6831 | 1 | 1 |
| Trypanosoma brucei | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.6831 | 1 | 1 |
| Echinococcus multilocularis | hydroxymethylglutaryl coenzyme A reductase | 0.6831 | 1 | 1 |
| Echinococcus multilocularis | protein patched | 0.2812 | 0.3807 | 0.3684 |
| Leishmania major | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.6831 | 1 | 1 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.0468 | 0.0195 | 0.5 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.2812 | 0.3807 | 0.3684 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.3205 | 0.4412 | 1 |
| Echinococcus granulosus | Protein patched homolog 1 | 0.2812 | 0.3807 | 0.3684 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.0468 | 0.0195 | 0.5 |
| Schistosoma mansoni | niemann-pick C1 (NPC1) | 0.2812 | 0.3807 | 0.3684 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.0468 | 0.0195 | 0.5 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.3205 | 0.4412 | 1 |
| Schistosoma mansoni | patched 1 | 0.2812 | 0.3807 | 0.3684 |
| Echinococcus multilocularis | sterol regulatory element binding protein | 0.2812 | 0.3807 | 0.3684 |
| Mycobacterium ulcerans | hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase | 0.6831 | 1 | 1 |
| Brugia malayi | CHE-14 protein | 0.2812 | 0.3807 | 0.3684 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0341 | 0 | 0.5 |
| Schistosoma mansoni | hydroxymethylglutaryl-CoA reductase (NADPH) | 0.6831 | 1 | 1 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0341 | 0 | 0.5 |
| Giardia lamblia | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 0.3205 | 0.4412 | 0.5 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.6831 | 1 | 1 |
| Echinococcus granulosus | hydroxymethylglutaryl coenzyme A reductase | 0.6831 | 1 | 1 |
| Loa Loa (eye worm) | abnormal chemotaxis protein 14 | 0.2812 | 0.3807 | 0.3684 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| GI50 (functional) | -4.735 | 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) | -4.685 | 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) | -4.682 | 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) | -4.636 | 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) | -4.562 | 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) | -4.544 | 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) | -4.444 | 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) | -4.321 | 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) | -4.254 | 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) | -4.169 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (binding) | = 0.31 uM | Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii. | ChEMBL. | 11472209 |
| IC50 (binding) | = 0.31 uM | Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase | ChEMBL. | 9191966 |
| IC50 (binding) | = 0.31 uM | Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii | ChEMBL. | 12699390 |
| IC50 (binding) | = 0.31 uM | Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii. | ChEMBL. | 11472209 |
| IC50 (binding) | = 0.31 uM | Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase | ChEMBL. | 9191966 |
| IC50 (binding) | = 0.31 uM | Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii | ChEMBL. | 12699390 |
| IC50 (binding) | = 2.8 uM | Inhibition of dihydrofolate reductase DHFR in Pneumocystis carinii. | ChEMBL. | 11472209 |
| IC50 (binding) | = 2.8 uM | In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase | ChEMBL. | 9191966 |
| IC50 (binding) | = 2.8 uM | In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase | ChEMBL. | 9191966 |
| IC50 (binding) | = 18.9 uM | Inhibitory activity against dihydrofolate reductase DHFR in rat liver | ChEMBL. | 11472209 |
| IC50 (binding) | = 18.9 uM | In vitro inhibitory concentration against rat liver dihydrofolate reductase | ChEMBL. | 9191966 |
| IC50 (binding) | = 18.9 uM | Inhibitory activity against dihydrofolate reductase DHFR in rat liver | ChEMBL. | 11472209 |
| IC50 (binding) | = 18.9 uM | In vitro inhibitory concentration against rat liver dihydrofolate reductase | ChEMBL. | 9191966 |
| Selectivity index (binding) | = 6.8 | Selectivity index measured as the ratio of IC50 for rat liver DHFR to IC50 for P. carinii DHFR. | ChEMBL. | 9191966 |
| Selectivity index (binding) | = 61 | Selectivity index measured as the ratio of IC50 for rat liver DHFR to IC50 for T. gondii DHFR. | ChEMBL. | 9191966 |
| Selectivity index (binding) | = 61 | Selective index for Dihydrofolate reductase was determined by IC50(rat liver) / IC50(T. gondii) | ChEMBL. | 12699390 |
| Selectivity ratio (binding) | = 6.8 | Selectivity ratio of IC50(rat liver)/IC50(P. carinii) | ChEMBL. | 11472209 |
| Selectivity ratio (binding) | = 61 | Selectivity ratio of IC50(rat liver)/IC50(T. gondii) | ChEMBL. | 11472209 |
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.
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
- ChEMBL: CHEMBL49246
Bibliographic References
3 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.