Compound Detail
CHEMBL5856093
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Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)cccc2c1
Basic Information
| ChEMBL ID | CHEMBL5856093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XISBTJJGCSIRJY-RMIANRRMSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
576.6
MW (Da)
4.72
ALogP
8
HBA
2
HBD
86.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | IC50 | 9.3 | 8.7275 | 0.5 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | IC50 | = | 0.5 | nM | 9.3 | KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D... | - |
| GTPase KRas | IC50 | = | 0.7 | nM | 9.15 | KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D... | - |
| GTPase KRas | IC50 | = | 4.9 | nM | 8.31 | KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D... | - |
| GTPase KRas | IC50 | = | 7.0 | nM | 8.15 | KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D... | - |
Data from ChEMBL 36 via Core Engine