Compound Detail
CHEMBL3125890
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N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
Basic Information
| ChEMBL ID | CHEMBL3125890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJFKUJDRGJSAQB-UHFFFAOYSA-N |
28
Targets
63
Activities
3
Assay Types
15
PK Parameters
20
Publications
0
Known Names
Molecular Properties
554.5
MW (Da)
6.65
ALogP
6
HBA
2
HBD
104.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 49 meas. best 8.85
Kd 9 meas. best 6.98
EC50 5 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 8.85 | 8.254 | 1.4 | 5 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.7 | 8.0594 | 2.0 | 17 |
| CHL-1 CHEMBL1075422 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.6 | 7.02 | 25.0 | 2 |
| HT-29 CHEMBL384 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.31 | 7.305 | 49.0 | 2 |
| Malme-3M CHEMBL614021 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| SK-MEL-2 CHEMBL614917 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199 | Kd | 6.98 | 6.8575 | 105.0 | 4 |
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | Kd | 6.98 | 6.452 | 105.0 | 5 |
| HT-144 CHEMBL2366291 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Platelet-derived growth factor receptor beta CHEMBL1913 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| HMV-2 cell line CHEMBL614826 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Fibroblast growth factor receptor 3 CHEMBL2742 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| HMCB cell line CHEMBL614824 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Platelet-derived growth factor subunit A CHEMBL3137294 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 5.84 | 5.84 | 1440.0 | 5 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15480.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1429.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 32470.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2512.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2.482 | ug.hr/kg | Mus musculus |
| CL | 11.73 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 6.667 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 108.0 | % | Canis lupus familiaris |
| F | 51.7 | % | Rattus norvegicus |
| MRT | 7.12 | hr | Canis lupus familiaris |
| MRT | 2.23 | hr | Canis lupus familiaris |
| MRT | 6.27 | hr | Rattus norvegicus |
| MRT | 4.69 | hr | Rattus norvegicus |
| T1/2 | 2.15 | hr | Homo sapiens |
| T1/2 | 10.03 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine