Compound Detail
CHEMBL4204895
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CSc1cc(Oc2ccnc3[nH]c(=O)cnc23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4204895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPMYVVGAYAPQNS-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
5.96
ALogP
8
HBA
3
HBD
126.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.3 | 8.06 | 5.0 | 2 |
| A-375 CHEMBL613859 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 5.0 | nM | 8.3 | Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in ERK... | 29461827 |
| A-375 | IC50 | = | 10.0 | nM | 8.0 | Cytotoxicity against human A375 cells harboring BRAF V600E mutant after 72 hrs b... | 29461827 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 15.0 | nM | 7.82 | Inhibition of BRAF V600E mutant (unknown origin) | 29461827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29461827 | 10.1021/acs.jmedchem.7b01306 | Serine/threonine-protein kinase B-raf | 2 |
| 29461827 | 10.1021/acs.jmedchem.7b01306 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine