Compound Detail
CHEMBL3814121
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Basic Information
| ChEMBL ID | CHEMBL3814121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQHRVARQAYXXKB-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
1.93
ALogP
7
HBA
3
HBD
113.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TNNI3K CHEMBL5260 | IC50 | 7.5 | 7.5 | 32.0 | 2 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.2 | 6.2 | 630.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TNNI3K | IC50 | = | 32.0 | nM | 7.5 | Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}... | 27246618 |
| Serine/threonine-protein kinase TNNI3K | IC50 | = | 32.0 | nM | 7.5 | Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}... | 27933961 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 630.0 | nM | 6.2 | Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unk... | 27246618 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 630.0 | nM | 6.2 | Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unk... | 27933961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27246618 | 10.1016/j.bmcl.2016.05.033 | Serine/threonine-protein kinase TNNI3K | 1 |
| 27246618 | 10.1016/j.bmcl.2016.05.033 | Serine/threonine-protein kinase B-raf | 1 |
| 27246618 | 10.1016/j.bmcl.2016.05.033 | Unchecked | 1 |
| 27933961 | 10.1021/acs.jmedchem.6b01342 | Serine/threonine-protein kinase B-raf | 1 |
| 27933961 | 10.1021/acs.jmedchem.6b01342 | Serine/threonine-protein kinase TNNI3K | 1 |
Data from ChEMBL 36 via Core Engine