Compound Detail
CHEMBL3236198
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Basic Information
| ChEMBL ID | CHEMBL3236198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROVPPJCAODUFRF-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
424.9
MW (Da)
3.62
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.7 | 7.925 | 2.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 119818.98 | ng.hr.mL-1 | Mus musculus |
| CL | 23.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 4.7 | mL.min-1.kg-1 | Mus musculus |
| F | 112.0 | % | Mus musculus |
| Vd | 0.49 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 2.0 | nM | 8.7 | Inhibition of full-length B-Raf V600E mutant (unknown origin) | 24675381 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 13.8 | nM | 7.86 | Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown orig... | 39077892 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 26.0 | nM | 7.58 | Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK p... | 24675381 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 27.3 | nM | 7.56 | Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ER... | 39077892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24675381 | 10.1016/j.bmcl.2014.03.007 | Mus musculus | 4 |
| 24675381 | 10.1016/j.bmcl.2014.03.007 | Serine/threonine-protein kinase B-raf | 2 |
| 39077892 | 10.1021/acs.jmedchem.4c00998 | Serine/threonine-protein kinase B-raf | 2 |
| 39077892 | 10.1021/acs.jmedchem.4c00998 | Unchecked | 2 |
| 24675381 | 10.1016/j.bmcl.2014.03.007 | LLC-PK1 | 1 |
| 24675381 | 10.1016/j.bmcl.2014.03.007 | ADMET | 1 |
| 39077892 | 10.1021/acs.jmedchem.4c00998 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine