Compound Detail
CHEMBL4569344
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C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
Basic Information
| ChEMBL ID | CHEMBL4569344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFUAPPUJRCCDNG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
579.1
MW (Da)
6.52
ALogP
6
HBA
1
HBD
78.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 17.0 | nM | 7.77 | Antiproliferative activity against human MIAPaCa2 cells harboring KRAS G12C poin... | 31820981 |
| A549 | IC50 | = | 2700.0 | nM | 5.57 | Antiproliferative activity against human A549 cells harboring KRAS G12S point mu... | 31820981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31820981 | 10.1021/acs.jmedchem.9b01180 | No relevant target | 3 |
| 31820981 | 10.1021/acs.jmedchem.9b01180 | MIA PaCa-2 | 1 |
| 31820981 | 10.1021/acs.jmedchem.9b01180 | A549 | 1 |
Data from ChEMBL 36 via Core Engine