Compound Detail
CHEMBL5596447
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CNS(=O)(=O)Nc1cc(F)cc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1
Basic Information
| ChEMBL ID | CHEMBL5596447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLNJYYBSNPPMMW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
604.6
MW (Da)
3.65
ALogP
8
HBA
5
HBD
146.6
PSA (Ų)
0.12
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.76 | 6.76 | 173.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 47.0 | nM | 7.33 | Antiproliferative activity against human MIA PaCa-2 cells harboring KRAS G12C mu... | 39166848 |
| HCT-116 | IC50 | = | 173.0 | nM | 6.76 | Antiproliferative activity against human HCT-116 cells harboring KRAS G13D mutan... | 39166848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39166848 | 10.1021/acs.jmedchem.4c00860 | MIA PaCa-2 | 2 |
| 39166848 | 10.1021/acs.jmedchem.4c00860 | HCT-116 | 2 |
| 39166848 | 10.1021/acs.jmedchem.4c00860 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 39166848 | 10.1021/acs.jmedchem.4c00860 | Serine/threonine-protein kinase B-raf | 1 |
Data from ChEMBL 36 via Core Engine