Compound Detail
CHEMBL4640636
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CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CF)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
Basic Information
| ChEMBL ID | CHEMBL4640636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPHPKUGYFLPAGE-AZJXSEBJSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
618.2
MW (Da)
4.78
ALogP
8
HBA
0
HBD
88.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 11.0 | hr | Mus musculus |
| T1/2 | 9.0 | hr | Canis lupus familiaris |
| T1/2 | 50.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | IC50 | = | 3.0 | nM | 8.52 | 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 | ADMET | 3 |
| 32250617 | 10.1021/acs.jmedchem.9b02052 | GTPase KRas | 1 |
Data from ChEMBL 36 via Core Engine