Compound Detail
CHEMBL4081025
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Basic Information
| ChEMBL ID | CHEMBL4081025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVCIEOOXCBYSMB-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
4.84
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.7
IC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| Calu-6 CHEMBL614535 | EC50 | 5.19 | 5.19 | 6400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 210.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 170.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 0.5 | nM | 9.3 | Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mut... | 28557458 |
| RAF proto-oncogene serine/threonine-protein kinase | EC50 | = | 200.0 | nM | 6.7 | Inhibition CRAF in human Calu6 cells assessed as decrease in MEK phosphorylation... | 28557458 |
| Calu-6 | EC50 | = | 6400.0 | nM | 5.19 | Antiproliferative activity against human Calu6 cells harboring KRAS Q61K mutant ... | 28557458 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28557458 | 10.1021/acs.jmedchem.6b01862 | RAF proto-oncogene serine/threonine-protein kinase | 2 |
| 28557458 | 10.1021/acs.jmedchem.6b01862 | ADMET | 2 |
| 28557458 | 10.1021/acs.jmedchem.6b01862 | Liver | 2 |
| 28557458 | 10.1021/acs.jmedchem.6b01862 | Calu-6 | 1 |
| 28557458 | 10.1021/acs.jmedchem.6b01862 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine