Detailed information for compound 414571
Basic information
Technical information
- TDR Targets ID: 414571
- Name: 3-[[2-(benzimidazol-1-yl)-6-(2-diethylaminoet hylamino)pyrimidin-4-yl]amino]-4-methylphenol
- MW: 431.533 | Formula: C24H29N7O
-
H donors: 3
H acceptors: 4
LogP: 4.68
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: CCN(CCNc1cc(Nc2cc(O)ccc2C)nc(n1)n1cnc2c1cccc2)CC
- InChi: 1S/C24H29N7O/c1-4-30(5-2)13-12-25-22-15-23(27-20-14-18(32)11-10-17(20)3)29-24(28-22)31-16-26-19-8-6-7-9-21(19)31/h6-11,14-16,32H,4-5,12-13H2,1-3H3,(H2,25,27,28,29)
- InChiKey: OAILDJYOGMMAOQ-UHFFFAOYSA-N
Network
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Synonyms
- 3-[[2-(benzimidazol-1-yl)-6-(2-diethylaminoethylamino)pyrimidin-4-yl]amino]-4-methyl-phenol
- 3-[[2-(1-benzimidazolyl)-6-(2-diethylaminoethylamino)-4-pyrimidinyl]amino]-4-methylphenol
- 3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL
- 1BM
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | HCK proto-oncogene, Src family tyrosine kinase | Starlite/ChEMBL | References |
| Homo sapiens | SRC proto-oncogene, non-receptor tyrosine kinase | Starlite/ChEMBL | References |
| Homo sapiens | LCK proto-oncogene, Src family tyrosine kinase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Echinococcus multilocularis | tyrosine protein kinase Blk | 0.0053 | 0.1679 | 0.1679 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.018 | 1 | 1 |
| Brugia malayi | Amiloride-sensitive sodium channel family protein | 0.018 | 1 | 1 |
| Loa Loa (eye worm) | degenerin unc-8 | 0.018 | 1 | 1 |
| Echinococcus granulosus | amiloride sensitive cation channel 4 A | 0.018 | 1 | 1 |
| Onchocerca volvulus | 0.018 | 1 | 0.5 | |
| Loa Loa (eye worm) | amiloride-sensitive sodium channel family protein | 0.018 | 1 | 1 |
| Loa Loa (eye worm) | amiloride-sensitive sodium channel | 0.018 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus granulosus | tyrosine protein kinase Src64B | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.018 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase HCK | 0.0039 | 0.079 | 0.079 |
| Loa Loa (eye worm) | SRC-1 | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus granulosus | FMRFamide activated amiloride sensitive sodium | 0.018 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 1 | 1 |
| Schistosoma mansoni | proto-oncogene tyrosine-protein kinase src | 0.0031 | 0.025 | 0.025 |
| Schistosoma mansoni | tyrosine kinase | 0.0031 | 0.025 | 0.025 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.018 | 1 | 1 |
| Echinococcus granulosus | Na channel amiloride sensitive | 0.018 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.018 | 1 | 1 |
| Echinococcus multilocularis | amiloride sensitive cation channel 4 A | 0.018 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.018 | 1 | 1 |
| Schistosoma mansoni | amiloride-sensitive sodium channel-related | 0.018 | 1 | 1 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.018 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Btk29A | 0.0031 | 0.025 | 0.025 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus granulosus | tyrosine protein kinase Lyn | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus multilocularis | tyrosine protein kinase Src42A | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus granulosus | tyrosine protein kinase Blk | 0.0053 | 0.1679 | 0.1679 |
| Brugia malayi | Tyrosine-protein kinase abl-1 | 0.0031 | 0.025 | 0.025 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.018 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 1 | 1 |
| Echinococcus granulosus | FMRFamide activated amiloride sensitive sodium | 0.018 | 1 | 1 |
| Echinococcus granulosus | tyrosine kinase|tyrosine protein kinase Fyn | 0.0053 | 0.1679 | 0.1679 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus granulosus | tyrosine kinase | 0.0053 | 0.1679 | 0.1679 |
| Schistosoma mansoni | hypothetical protein | 0.018 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 1 | 1 |
| Echinococcus granulosus | Na channel amiloride sensitive | 0.018 | 1 | 1 |
| Echinococcus granulosus | proto oncogene tyrosine protein kinase LCK | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus granulosus | 3'partial|tyrosine protein kinase Fgr | 0.0066 | 0.2546 | 0.2546 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Src64B | 0.0066 | 0.2546 | 0.2546 |
| Schistosoma mansoni | hypothetical protein | 0.018 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Src42A | 0.0049 | 0.1429 | 0.1429 |
| Echinococcus multilocularis | tyrosine protein kinase lyn tyrosine protein kinase blk | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus multilocularis | tyrosine protein kinase Srms | 0.0053 | 0.1679 | 0.1679 |
| Echinococcus multilocularis | protein vprbp | 0.018 | 1 | 1 |
| Echinococcus granulosus | FMRFamide activated amiloride sensitive sodium | 0.018 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Btk29A | 0.0031 | 0.025 | 0.025 |
| Schistosoma mansoni | tyrosine kinase | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus multilocularis | amiloride sensitive cation channel acid sensing ion channel pituitary | 0.018 | 1 | 1 |
| Schistosoma mansoni | amiloride-sensitive sodium channel-related | 0.018 | 1 | 1 |
| Brugia malayi | Amiloride-sensitive sodium channel family protein | 0.018 | 1 | 1 |
| Echinococcus granulosus | amiloride sensitive cation channel | 0.018 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.018 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus granulosus | FMRFamide activated amiloride sensitive sodium | 0.018 | 1 | 1 |
| Loa Loa (eye worm) | TK protein kinase | 0.0039 | 0.079 | 0.079 |
| Schistosoma mansoni | hypothetical protein | 0.018 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus granulosus | c src tyrosine kinase | 0.0031 | 0.025 | 0.025 |
| Echinococcus multilocularis | Na+ channel, amiloride sensitive | 0.018 | 1 | 1 |
| Echinococcus multilocularis | c src tyrosine kinase | 0.0031 | 0.025 | 0.025 |
| Onchocerca volvulus | 0.018 | 1 | 0.5 | |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0053 | 0.1679 | 0.1679 |
| Echinococcus granulosus | tyrosine protein kinase HCK | 0.0039 | 0.079 | 0.079 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.018 | 1 | 1 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.018 | 1 | 1 |
| Schistosoma mansoni | acid sensing ion channel 4 pituitary | 0.018 | 1 | 1 |
| Echinococcus multilocularis | Na+ channel, amiloride sensitive | 0.018 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus granulosus | tyrosine protein kinase Src42A | 0.0049 | 0.1429 | 0.1429 |
| Entamoeba histolytica | protein kinase, putative | 0.0039 | 0.079 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 1 | 1 |
| Echinococcus multilocularis | amiloride sensitive cation channel 4 A | 0.018 | 1 | 1 |
| Echinococcus granulosus | protein vprbp | 0.018 | 1 | 1 |
| Brugia malayi | amiloride-sensitive sodium channel alpha-subunit, putative | 0.018 | 1 | 1 |
| Schistosoma mansoni | amiloride-sensitive sodium channel-related | 0.018 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fgr | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus granulosus | amiloride sensitive cation channel 4 A | 0.018 | 1 | 1 |
| Brugia malayi | Degenerin-like protein C41C4.5 in chromosome II, putative | 0.018 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Src42A | 0.0066 | 0.2546 | 0.2546 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.0066 | 0.2546 | 0.2546 |
| Loa Loa (eye worm) | TK protein kinase | 0.0053 | 0.1679 | 0.1679 |
| Echinococcus multilocularis | tyrosine protein kinase Abl | 0.0031 | 0.025 | 0.025 |
| Echinococcus granulosus | amiloride sensitive sodium channel | 0.018 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0031 | 0.025 | 0.025 |
| Brugia malayi | SRC-1 | 0.0066 | 0.2546 | 0.2546 |
| Schistosoma mansoni | FMRFamide-gated Na+ channel | 0.018 | 1 | 1 |
| Brugia malayi | Degenerin mec-4 | 0.018 | 1 | 1 |
| Echinococcus multilocularis | proto oncogene tyrosine protein kinase LCK | 0.0066 | 0.2546 | 0.2546 |
| Brugia malayi | protein-tyrosine kinase | 0.0053 | 0.1679 | 0.1679 |
| Schistosoma mansoni | hypothetical protein | 0.018 | 1 | 1 |
| Loa Loa (eye worm) | amiloride-sensitive sodium channel family protein | 0.018 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.018 | 1 | 1 |
| Echinococcus multilocularis | sodium channel nonvoltage gated 1 alpha | 0.018 | 1 | 1 |
| Echinococcus granulosus | sodium channel nonvoltage gated 1 alpha | 0.018 | 1 | 1 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.018 | 1 | 1 |
| Schistosoma mansoni | amiloride-sensitive sodium channel-related | 0.018 | 1 | 1 |
| Brugia malayi | Degenerin unc-8 | 0.018 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (ADMET) | = 45 % | Loss of metabolic stability in Sprague-Dawley rat hepatocytes after 1 hr at 1 uM | ChEMBL. | 16997556 |
| IC50 (functional) | = 0.549 nM | Inhibition of IL2 producion in Jurkat E6-1 T cells by ELISA | ChEMBL. | 16997556 |
| IC50 (functional) | = 0.549 nM | Inhibition of IL2 producion in Jurkat E6-1 T cells by ELISA | ChEMBL. | 16997556 |
| IC50 (binding) | = 3 nM | Inhibition of human recombinant Lck by ProFlour assay | ChEMBL. | 16997556 |
| IC50 (binding) | = 3 nM | Inhibition of human recombinant Lck by ProFlour assay | ChEMBL. | 16997556 |
| IC50 (binding) | = 46 nM | Inhibition of human recombinant Hck by ProFlour assay | ChEMBL. | 16997556 |
| IC50 (binding) | = 46 nM | Inhibition of human recombinant Hck by ProFlour assay | ChEMBL. | 16997556 |
| IC50 (binding) | = 162 nM | Inhibition of human recombinant Src by ProFlour assay | ChEMBL. | 16997556 |
| IC50 (binding) | = 162 nM | Inhibition of human recombinant Src by ProFlour assay | ChEMBL. | 16997556 |
| Solubility | = 127 ug ml-1 | Aqueous solubility at pH 7.4 | ChEMBL. | 16997556 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 16997556 |
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: CHEMBL434369
- PubChem: 9547983
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.