Compound Detail
CHEMBL2029997
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COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL2029997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFYIZLRRKJSQDC-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
6.57
ALogP
8
HBA
2
HBD
112.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.53
IC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | Kd | 6.53 | 6.325 | 295.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13950.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.1 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 6700.0 | nM | Rattus norvegicus |
| F | 33.0 | % | Rattus norvegicus |
| T1/2 | 4.2 | hr | Rattus norvegicus |
| Tmax | 1.3 | hr | Rattus norvegicus |
| Vd | 0.3 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 21.0 | nM | 7.68 | Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells... | 22168626 |
| Serine/threonine-protein kinase B-raf | Kd | = | 295.0 | nM | 6.53 | Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition ... | 22168626 |
| Serine/threonine-protein kinase B-raf | Kd | = | 750.0 | nM | 6.12 | Competition Binding Assay: Competition binding assays used herein were developed... | - |
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