Compound Detail
CHEMBL3917315
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COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2c(F)ccc(NS(C)(=O)=O)c2F)n1
Basic Information
| ChEMBL ID | CHEMBL3917315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKCVFAPLFKXTKT-ZDUSSCGKSA-N |
1
Targets
6
Activities
1
Assay Types
4
PK Parameters
0
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
3.39
ALogP
9
HBA
3
HBD
140.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.41 | 8.2317 | 3.9 | 6 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 575.93 | ng.hr.mL-1 | Mus musculus |
| CL | 61.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 600.0 | nM | Mus musculus |
| F | 15.0 | % | 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 | = | 3.9 | nM | 8.41 | Inhibition of B-Raf V600E mutant (unknown origin) using biotinylated Mek substra... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 3.9 | nM | 8.41 | Amplified Luminescence Proximity Homogeneous Assay: B-Raf (V600E; 4 μM) and biot... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 3.9 | nM | 8.41 | Amplified Luminescence Proximity Homogeneous Assay: B-Raf (V600E; 4 pM) and biot... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 3.9 | nM | 8.41 | Amplified Luminescence Proximity Homogeneous Assay: B-Raf (V600E; 4 pM) and biot... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 3.9 | nM | 8.41 | Amplified Luminescence Proximity Homogeneous Assay: The B-Raf kinase activity re... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 46.0 | nM | 7.34 | Inhibition of B-Raf V600E mutant in human A375 cells harboring B-Raf V600E mutan... | - |
Data from ChEMBL 36 via Core Engine