Compound Detail
CHEMBL4648671
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C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N
Basic Information
| ChEMBL ID | CHEMBL4648671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBKBMFMBHWUYHS-DQEYMECFSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
3.78
ALogP
8
HBA
0
HBD
88.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | IC50 | = | 10.0 | nM | 8.0 | Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ... | 32250617 |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of ERK phosphorylation in human NCI-H358 cells incubated for 3 hrs | 37542991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32250617 | 10.1021/acs.jmedchem.9b02052 | ADMET | 6 |
| 32250617 | 10.1021/acs.jmedchem.9b02052 | GTPase KRas | 2 |
| 32250617 | 10.1021/acs.jmedchem.9b02052 | No relevant target | 2 |
| 37542991 | 10.1016/j.ejmech.2023.115698 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine