Compound Detail
CHEMBL5863463
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C#Cc1cccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
Basic Information
| ChEMBL ID | CHEMBL5863463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCLKNFZNEWVYNN-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
4.91
ALogP
7
HBA
1
HBD
66.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.15
Kd 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | Kd | 10.0 | 10.0 | 0.1 | 1 |
| GTPase KRas CHEMBL2189121 | IC50 | 9.15 | 8.06 | 0.7 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | Kd | = | 0.1 | nM | 10.0 | KRas G12D Surface Plasmon Resonance (SPR) Binding Assay: Table 1: Briefly, 1 L o... | - |
| 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 | = | 1.1 | nM | 8.96 | KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D... | - |
| GTPase KRas | IC50 | = | 71.2 | nM | 7.15 | KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D... | - |
| GTPase KRas | IC50 | = | 104.0 | nM | 6.98 | KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D... | - |
Data from ChEMBL 36 via Core Engine