Compound Detail
CHEMBL4648124
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C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(OC)c24)C3)C[C@@H]1CC#N
Basic Information
| ChEMBL ID | CHEMBL4648124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUPCTBLXDABNHV-DQEYMECFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
3.79
ALogP
9
HBA
0
HBD
98.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | IC50 | = | 22.0 | nM | 7.66 | Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ... | 32250617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32250617 | 10.1021/acs.jmedchem.9b02052 | GTPase KRas | 1 |
Data from ChEMBL 36 via Core Engine