Compound Detail
CHEMBL3613199
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Basic Information
| ChEMBL ID | CHEMBL3613199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDNOQIGPPRAKPY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
1.75
ALogP
7
HBA
3
HBD
112.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Serine/threonine-protein kinase TNNI3K CHEMBL5260 | IC50 | 8.1 | 7.995 | 7.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 1.3 | nM | 8.89 | Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unk... | 26355916 |
| Serine/threonine-protein kinase TNNI3K | IC50 | = | 7.9 | nM | 8.1 | Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMS... | 26355916 |
| Serine/threonine-protein kinase TNNI3K | IC50 | = | 13.0 | nM | 7.89 | Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}... | 26355916 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26355916 | 10.1021/acs.jmedchem.5b00931 | Serine/threonine-protein kinase TNNI3K | 2 |
| 26355916 | 10.1021/acs.jmedchem.5b00931 | Serine/threonine-protein kinase B-raf | 1 |
| 26355916 | 10.1021/acs.jmedchem.5b00931 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine