Compound Detail
CHEMBL4857438
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Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)cccc2c1
Basic Information
| ChEMBL ID | CHEMBL4857438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MREIKMRVSAOCHR-RMIANRRMSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
593.1
MW (Da)
5.24
ALogP
8
HBA
2
HBD
86.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | IC50 | 9.7 | 9.13 | 0.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | IC50 | = | 0.2 | nM | 9.7 | Displacement of Cy5-labelled tracer from biotinylated GDP-loaded human recombina... | 34795853 |
| GTPase KRas | IC50 | = | 0.2 | nM | 9.7 | KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D... | - |
| GTPase KRas | IC50 | = | 10.3 | nM | 7.99 | KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34795853 | 10.1021/acsmedchemlett.1c00545 | GTPase KRas | 1 |
Data from ChEMBL 36 via Core Engine