Compound Detail
CHEMBL5905084
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CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4cccc(Cl)c34)c(F)c2n1
Basic Information
| ChEMBL ID | CHEMBL5905084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPMMQDNCLRZZET-ACBHZAAOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
549.0
MW (Da)
4.76
ALogP
8
HBA
2
HBD
86.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | IC50 | 9.4 | 8.065 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | IC50 | = | 0.4 | nM | 9.4 | KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D... | - |
| GTPase KRas | IC50 | = | 187.0 | nM | 6.73 | KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D... | - |
Data from ChEMBL 36 via Core Engine