Compound Detail
CHEMBL3751896
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COc1cc2c(cnc3[nH]nc(C4CC4)c32)cc1-c1c(F)ccc(NS(=O)(=O)CCCF)c1Cl
Basic Information
| ChEMBL ID | CHEMBL3751896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSKJFDXTKYWPAH-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
15
PK Parameters
10
Publications
0
Known Names
Molecular Properties
507.0
MW (Da)
5.56
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.85 | 7.095 | 14.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8906.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2201.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 14186.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7224.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 1.2 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1917.31 | nM | Canis lupus familiaris |
| Cmax | 2954.87 | nM | Rattus norvegicus |
| F | 40.0 | % | Canis lupus familiaris |
| F | 20.0 | % | Rattus norvegicus |
| T1/2 | 1.35 | hr | Mus musculus |
| T1/2 | 2.467 | hr | Rattus norvegicus |
| T1/2 | 5.833 | hr | Homo sapiens |
| T1/2 | 7.8 | hr | Canis lupus familiaris |
| T1/2 | 3.4 | hr | 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 | = | 7.0 | nM | 8.15 | Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay | 26739779 |
| A-375 | IC50 | = | 13.0 | nM | 7.89 | Growth inhibition of human A375 cells | 26739779 |
| NON-PROTEIN TARGET | IC50 | = | 14.0 | nM | 7.85 | Growth inhibition of human COLO205 cells | 26739779 |
| NON-PROTEIN TARGET | IC50 | = | 455.0 | nM | 6.34 | Growth inhibition of human Calu6 cells carrying a wild-type B-Raf | 26739779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26739779 | 10.1016/j.bmcl.2015.12.086 | Canis familiaris | 7 |
| 26739779 | 10.1016/j.bmcl.2015.12.086 | Rattus norvegicus | 7 |
| 26739779 | 10.1016/j.bmcl.2015.12.086 | NON-PROTEIN TARGET | 4 |
| 26739779 | 10.1016/j.bmcl.2015.12.086 | Mus musculus | 3 |
| 26739779 | 10.1016/j.bmcl.2015.12.086 | Liver microsome | 2 |
| 26739779 | 10.1016/j.bmcl.2015.12.086 | Serine/threonine-protein kinase B-raf | 1 |
| 26739779 | 10.1016/j.bmcl.2015.12.086 | ADMET | 1 |
| 26739779 | 10.1016/j.bmcl.2015.12.086 | A-375 | 1 |
| 26739779 | 10.1016/j.bmcl.2015.12.086 | Calu-6 | 1 |
| 26739779 | 10.1016/j.bmcl.2015.12.086 | COLO 205 | 1 |
Data from ChEMBL 36 via Core Engine