Compound Detail
CHEMBL4758903
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Cc1cc(F)c(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1ccc2c(=O)n(C)ncc2c1
Basic Information
| ChEMBL ID | CHEMBL4758903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNPPSQOOISWCRJ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
5.10
ALogP
5
HBA
1
HBD
87.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.86 | 6.365 | 138.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 66.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 43.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 138.0 | nM | 6.86 | Synergistic antiproliferative activity against human A549 cells harboring KRAS m... | 34055227 |
| A549 | IC50 | = | 1360.0 | nM | 5.87 | Antiproliferative activity against human A549 cells harboring KRAS mutant assess... | 34055227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34055227 | 10.1021/acsmedchemlett.1c00063 | ADMET | 5 |
| 34055227 | 10.1021/acsmedchemlett.1c00063 | A549 | 2 |
| 34055227 | 10.1021/acsmedchemlett.1c00063 | Serine/threonine-protein kinase B-raf | 1 |
| 34055227 | 10.1021/acsmedchemlett.1c00063 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine