Compound Detail
CHEMBL5612044
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[2H]C([2H])([2H])N(c1nc(OC([2H])([2H])C23CCC([2H])([2H])N2C[C@]([2H])(F)C3)nc2c(F)c(-c3cc(O)cc4ccc(F)c(C#C)c34)ncc12)[C@H]1C[C@@H]1F
Basic Information
| ChEMBL ID | CHEMBL5612044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSTLGSBCNBJBQV-GACSFXPGSA-N |
| Parent Compound | CHEMBL6070753 |
| Active Moiety | CHEMBL6070753 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
577.6
MW (Da)
5.31
ALogP
7
HBA
1
HBD
74.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | IC50 | 9.67 | 9.67 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | IC50 | = | 0.216 | nM | 9.67 | Inhibition of GDP bound KRAS G12V mutant (unknown origin) | 39140043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39140043 | 10.1021/acsmedchemlett.4c00328 | GTPase KRas | 1 |
Data from ChEMBL 36 via Core Engine