Compound Detail
CHEMBL2029983
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COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)no4)c3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL2029983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBOWKGDSLPGIEK-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
5.91
ALogP
8
HBA
2
HBD
120.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.76
Kd 1 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | Kd | 7.18 | 7.18 | 66.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.76 | 6.76 | 174.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 6.26 | 6.26 | 549.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 21060.62 | ng.hr.mL-1 | Rattus norvegicus |
| CL | - | - | Rattus norvegicus |
| Cmax | 4700.0 | nM | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| Tmax | 1.7 | hr | Rattus norvegicus |
| Vd | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | Kd | = | 66.0 | nM | 7.18 | Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition ... | 22168626 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 174.0 | nM | 6.76 | Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells... | 22168626 |
| A-375 | IC50 | = | 549.0 | nM | 6.26 | Cytotoxicity against human A375 cells expressing BRAF V600E mutant after 72 hrs ... | 22168626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22168626 | 10.1021/jm2009925 | Rattus norvegicus | 7 |
| 22168626 | 10.1021/jm2009925 | Serine/threonine-protein kinase B-raf | 2 |
| 22168626 | 10.1021/jm2009925 | A-375 | 1 |
| 22168626 | 10.1021/jm2009925 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine