Compound Detail
CHEMBL3901648
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CCCS(=O)(=O)Nc1c(F)ccc(-c2nn(C(C)C)cc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F
Basic Information
| ChEMBL ID | CHEMBL3901648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTVBBDKLBUVTKF-HNNXBMFYSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
4.17
ALogP
9
HBA
3
HBD
140.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.57 | 8.4567 | 2.7 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 2.7 | nM | 8.57 | Inhibition of B-Raf V600E mutant (unknown origin) using biotinylated Mek substra... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 2.7 | nM | 8.57 | Amplified Luminescence Proximity Homogeneous Assay: B-Raf (V600E; 4 μM) and biot... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 2.7 | nM | 8.57 | Amplified Luminescence Proximity Homogeneous Assay: B-Raf (V600E; 4 pM) and biot... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 2.7 | nM | 8.57 | Amplified Luminescence Proximity Homogeneous Assay: B-Raf (V600E; 4 pM) and biot... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 2.7 | nM | 8.57 | Amplified Luminescence Proximity Homogeneous Assay: The B-Raf kinase activity re... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 13.0 | nM | 7.89 | Inhibition of B-Raf V600E mutant in human A375 cells harboring B-Raf V600E mutan... | - |
Data from ChEMBL 36 via Core Engine