Compound Detail
CHEMBL4212142
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CC(C)(N)c1cc(C(=O)NC2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4212142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXEGTVQATHKFDH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
5.26
ALogP
5
HBA
3
HBD
106.3
PSA (Ų)
0.41
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.8 | 6.8 | 157.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 157.0 | nM | 6.8 | Inhibition of BRAF V600E mutant in human SK-MEL-239 cells assessed as reduction ... | 29461827 |
| A-375 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human A375 cells harboring BRAF V600E mutant after 72 hrs b... | 29461827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29461827 | 10.1021/acs.jmedchem.7b01306 | Serine/threonine-protein kinase B-raf | 1 |
| 29461827 | 10.1021/acs.jmedchem.7b01306 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine