Compound Detail
CHEMBL5563313
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Cc1ccc(NC(=O)N2CCO[C@@H](C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
Basic Information
| ChEMBL ID | CHEMBL5563313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJLIZQYPXHQZRK-HXUWFJFHSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
510.5
MW (Da)
3.06
ALogP
7
HBA
2
HBD
96.4
PSA (Ų)
0.62
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.1
IC50 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.1 | 7.36 | 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 | = | 6.4 | nM | 8.19 | 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 | = | 15.0 | nM | 7.82 | Inhibition of ERK phosphorylation in human NCI-H2405 cells harboring class-II BR... | 38230963 |
| Unchecked | EC50 | = | 699.0 | nM | 6.16 | 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 | Serine/threonine-protein kinase B-raf | 1 |
| 38230963 | 10.1021/acs.jmedchem.3c01830 | ADMET | 1 |
| 38230963 | 10.1021/acs.jmedchem.3c01830 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine