Compound Detail
CHEMBL2335891
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Basic Information
| ChEMBL ID | CHEMBL2335891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTVDKMPFFQQVEL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
4.73
ALogP
6
HBA
2
HBD
72.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.42 | 7.365 | 38.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 56.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 32.0 | mL.min-1.g-1 | Homo sapiens |
| F | 31.0 | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 38.0 | nM | 7.42 | Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expresse... | 23398453 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 49.0 | nM | 7.31 | Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells... | 23398453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23398453 | 10.1021/jm301658d | Rattus norvegicus | 4 |
| 23398453 | 10.1021/jm301658d | Serine/threonine-protein kinase B-raf | 2 |
| 23398453 | 10.1021/jm301658d | Liver microsomes | 1 |
| 23398453 | 10.1021/jm301658d | Hepatocyte | 1 |
| 23398453 | 10.1021/jm301658d | Plasma | 1 |
| 23398453 | 10.1021/jm301658d | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine