Compound Detail
CHEMBL5596544
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CCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(I)cc4F)c(C(=O)NOCCO)cc32)c1F
Basic Information
| ChEMBL ID | CHEMBL5596544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTLMWGJJKLZFGU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
704.5
MW (Da)
3.77
ALogP
8
HBA
5
HBD
146.6
PSA (Ų)
0.09
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.7 | 6.7 | 202.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 43.0 | nM | 7.37 | Antiproliferative activity against human MIA PaCa-2 cells harboring KRAS G12C mu... | 39166848 |
| HCT-116 | IC50 | = | 202.0 | nM | 6.7 | 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