Compound Detail
CHEMBL5591799
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O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](NC(=O)Nc5ccccc5F)[C@H]3O4)ccnc2N1
Basic Information
| ChEMBL ID | CHEMBL5591799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGUYRZDURTZEOU-FKBYEOEOSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
446.4
MW (Da)
3.95
ALogP
5
HBA
3
HBD
101.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 10.18 | 8.07 | 0.1 | 2 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 9.06 | 8.12 | 0.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 0.066 | nM | 10.18 | Inhibition of B-RAF V600E mutant (unknown origin) | 38954961 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 0.87 | nM | 9.06 | Inhibition of C-RAF (unknown origin) | 38954961 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 66.0 | nM | 7.18 | Raf IC50 Assay: Compounds disclosed herein were tested against B-Raf (V600E) (PV... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 1100.0 | nM | 5.96 | Raf IC50 Assay: Compounds disclosed herein were tested against B-Raf (V600E) (PV... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38954961 | 10.1016/j.ejmech.2024.116631 | Serine/threonine-protein kinase B-raf | 2 |
| 38954961 | 10.1016/j.ejmech.2024.116631 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine