Compound Detail
CHEMBL5569441
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CCc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@H]5CCCN5C)nc4c3F)c12
Basic Information
| ChEMBL ID | CHEMBL5569441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKRAZJPDLDPIBG-BDTNDASRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
4.67
ALogP
8
HBA
2
HBD
86.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | IC50 | = | 5.8 | nM | 8.24 | Inhibition of KRAS G12D mutant (unknown origin) preincubated for 15 mins followe... | 38197882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38197882 | 10.1021/acs.jmedchem.3c01622 | GTPase KRas | 1 |
Data from ChEMBL 36 via Core Engine