Compound Detail
CHEMBL4778419
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Cc1cc(F)c(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cnc2c(=O)n(C)ncc2c1
Basic Information
| ChEMBL ID | CHEMBL4778419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXCTZLXYGLXXRY-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
4.50
ALogP
6
HBA
1
HBD
100.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.43
Ki 2 meas. best 10.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | Ki | 10.21 | 10.21 | 0.1 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | Ki | 9.72 | 9.72 | 0.2 | 1 |
| A549 CHEMBL392 | IC50 | 6.43 | 5.845 | 369.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 37.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 23.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 17.0 | mL.min-1.kg-1 | Mus musculus |
| F | 37.0 | % | Mus musculus |
| T1/2 | 1.9 | hr | Mus musculus |
| Vd | 1.7 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase | Ki | = | 0.062 | nM | 10.21 | Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactiv... | 34055227 |
| Serine/threonine-protein kinase B-raf | Ki | = | 0.19 | nM | 9.72 | Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phos... | 34055227 |
| A549 | IC50 | = | 369.0 | nM | 6.43 | Synergistic antiproliferative activity against human A549 cells harboring KRAS m... | 34055227 |
| A549 | IC50 | = | 5470.0 | nM | 5.26 | Antiproliferative activity against human A549 cells harboring KRAS mutant assess... | 34055227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34055227 | 10.1021/acsmedchemlett.1c00063 | ADMET | 9 |
| 34055227 | 10.1021/acsmedchemlett.1c00063 | Unchecked | 8 |
| 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