Compound Detail
CHEMBL3814998
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Basic Information
| ChEMBL ID | CHEMBL3814998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFLPSTMYRDDWDO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
3.63
ALogP
8
HBA
2
HBD
111.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TNNI3K CHEMBL5260 | IC50 | 7.89 | 7.595 | 13.0 | 2 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TNNI3K | IC50 | = | 13.0 | nM | 7.89 | Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}... | 27246618 |
| Serine/threonine-protein kinase TNNI3K | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMS... | 27246618 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 100.0 | nM | 7.0 | Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unk... | 27246618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27246618 | 10.1016/j.bmcl.2016.05.033 | Serine/threonine-protein kinase TNNI3K | 2 |
| 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 |
| 27246618 | 10.1016/j.bmcl.2016.05.033 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine