Compound Detail
CHEMBL5397425
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Nc1nc2c(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
Basic Information
| ChEMBL ID | CHEMBL5397425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDXLEIDIYQSYQN-KGICCARTSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
616.1
MW (Da)
5.32
ALogP
9
HBA
2
HBD
92.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | IC50 | 8.42 | 7.55 | 3.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | IC50 | = | 3.8 | nM | 8.42 | Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unkno... | 37849557 |
| GTPase KRas | IC50 | = | 39.6 | nM | 7.4 | Inhibition of wild-type GDP-bound biotinylated-KRAS (unknown origin) assessed as... | 37849557 |
| GTPase KRas | IC50 | = | 149.0 | nM | 6.83 | 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