Compound Detail
CHEMBL5440394
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CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N)cc4)cc23)c1F
Basic Information
| ChEMBL ID | CHEMBL5440394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLNAIQYJTPQJKI-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
4.47
ALogP
5
HBA
3
HBD
117.9
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Kd 1 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | Kd | 8.55 | 8.55 | 2.8 | 1 |
| C32 CHEMBL1075401 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| 8505C CHEMBL1075387 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | Kd | = | 2.8 | nM | 8.55 | Binding affinity to BRAF V600E mutant in human WM278 cells by KINOMEscann Kinase... | 37182332 |
| C32 | IC50 | = | 12.0 | nM | 7.92 | Cytotoxicity against human C32 cells expressing heterozygous BRAF V600E mutant a... | 37182332 |
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Cytotoxicity against human WM278 cells expressing heterozygous BRAF V600E mutant... | 37182332 |
| HT-29 | IC50 | = | 27.0 | nM | 7.57 | Cytotoxicity against human HT-29 cells expressing heterozygous BRAF V600E mutant... | 37182332 |
| 8505C | IC50 | = | 620.0 | nM | 6.21 | Cytotoxicity against human 8505C cells expressing homozygous BRAF V600E mutant a... | 37182332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37182332 | 10.1016/j.ejmech.2023.115446 | Serine/threonine-protein kinase B-raf | 7 |
| 37182332 | 10.1016/j.ejmech.2023.115446 | Unchecked | 1 |
| 37182332 | 10.1016/j.ejmech.2023.115446 | C32 | 1 |
| 37182332 | 10.1016/j.ejmech.2023.115446 | HT-29 | 1 |
| 37182332 | 10.1016/j.ejmech.2023.115446 | 8505C | 1 |
Data from ChEMBL 36 via Core Engine