Compound Detail
CHEMBL3632718
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Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(-c4ncc(-c5ccccc5)[nH]4)c3)ccc21
Basic Information
| ChEMBL ID | CHEMBL3632718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYBNNACSMHESLC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
7.86
ALogP
6
HBA
2
HBD
80.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 480.0 | nM | 6.32 | Inhibition of B-RAF V600E mutant in human SK-MEL-28 cells assessed as phosphoryl... | 26396681 |
| SK-MEL-28 | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against human SK-MEL-28 cells harboring B-RAF V600E m... | 26396681 |
| Cytochrome P450 3A4 | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate | 26396681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26396681 | 10.1021/ml500526p | Cytochrome P450 3A4 | 1 |
| 26396681 | 10.1021/ml500526p | Serine/threonine-protein kinase B-raf | 1 |
| 26396681 | 10.1021/ml500526p | SK-MEL-28 | 1 |
Data from ChEMBL 36 via Core Engine