Compound Detail
CHEMBL4525173
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C=CC(=O)N1CCN(c2nc(OCCCN(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
Basic Information
| ChEMBL ID | CHEMBL4525173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPPKEDSKOLGNPO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
3.06
ALogP
8
HBA
1
HBD
85.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ... | 30613331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30613331 | 10.1021/acsmedchemlett.8b00382 | GTPase KRas | 2 |
Data from ChEMBL 36 via Core Engine