Compound Detail
CHEMBL5575362
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Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(OCC(C)(C)O)nc(N2CCOCC2)c1
Basic Information
| ChEMBL ID | CHEMBL5575362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXUYHXBJVDTMMA-IBGZPJMESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
4.85
ALogP
6
HBA
2
HBD
87.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.1
IC50 1 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.1 | 7.8067 | 8.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 5.4 | nM | 8.27 | Inhibition of N-terminal GST fused wild type human BRAF (433 to 726 residues) ex... | 38230963 |
| Unchecked | EC50 | = | 8.0 | nM | 8.1 | Inhibition of ERK phosphorylation in human WM3629 cells harboring class-III BRAF... | 38230963 |
| Unchecked | EC50 | = | 10.0 | nM | 8.0 | Inhibition of ERK phosphorylation in human NCI-H2405 cells harboring class-II BR... | 38230963 |
| Unchecked | EC50 | = | 48.0 | nM | 7.32 | Inhibition of ERK phosphorylation in human A-375 cells harboring class-I BRAF mu... | 38230963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38230963 | 10.1021/acs.jmedchem.3c01830 | Unchecked | 3 |
| 38230963 | 10.1021/acs.jmedchem.3c01830 | No relevant target | 2 |
| 38230963 | 10.1021/acs.jmedchem.3c01830 | Serine/threonine-protein kinase B-raf | 1 |
| 38230963 | 10.1021/acs.jmedchem.3c01830 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine