Compound Detail
CHEMBL5419570
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CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(NC(=O)COCCOCCNC(=O)CCCCC[N+]5=C(/C=C/C=C/C=C6\N(C)c7ccccc7C6(C)C)C(C)(C)c6ccccc65)cc4)cc23)c1F.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5419570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYIUTBXQFUHWHF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5499652 |
| Active Moiety | CHEMBL5499652 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
1081.3
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.47
Kd 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | Kd | 7.89 | 7.89 | 13.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| C32 CHEMBL1075401 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| 8505C CHEMBL1075387 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | Kd | = | 13.0 | nM | 7.89 | Binding affinity to BRAF V600E mutant in human WM278 cells by KINOMEscann Kinase... | 37182332 |
| HT-29 | IC50 | = | 340.0 | nM | 6.47 | Cytotoxicity against human HT-29 cells expressing heterozygous BRAF V600E mutant... | 37182332 |
| Unchecked | IC50 | = | 570.0 | nM | 6.24 | Cytotoxicity against human WM278 cells expressing heterozygous BRAF V600E mutant... | 37182332 |
| C32 | IC50 | = | 630.0 | nM | 6.2 | Cytotoxicity against human C32 cells expressing heterozygous BRAF V600E mutant a... | 37182332 |
| 8505C | IC50 | = | 2500.0 | nM | 5.6 | 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 | 8 |
| 37182332 | 10.1016/j.ejmech.2023.115446 | ADMET | 3 |
| 37182332 | 10.1016/j.ejmech.2023.115446 | No relevant target | 2 |
| 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