Compound Detail
CHEMBL5430198
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CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
Basic Information
| ChEMBL ID | CHEMBL5430198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOBLOMMNBGNDQN-GPANFISMSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
596.1
MW (Da)
5.31
ALogP
9
HBA
2
HBD
103.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | IC50 | 8.89 | 7.84 | 1.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | IC50 | = | 1.3 | nM | 8.89 | Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unkno... | 37849557 |
| GTPase KRas | IC50 | = | 17.0 | nM | 7.77 | Inhibition of wild-type GDP-bound biotinylated-KRAS (unknown origin) assessed as... | 37849557 |
| GTPase KRas | IC50 | = | 138.0 | nM | 6.86 | Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK... | 37849557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37849557 | 10.1021/acsmedchemlett.3c00245 | GTPase KRas | 5 |
Data from ChEMBL 36 via Core Engine