Compound Detail
CHEMBL233641
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COc1cc2c(cc1C(=O)NCc1ccccn1)Cc1c(-c3ccc(-c4ccc(O)c(F)c4)cc3)n[nH]c1-2
Basic Information
| ChEMBL ID | CHEMBL233641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEPIJNOQIMTAMV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
5.49
ALogP
5
HBA
3
HBD
100.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1700.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3800.0 | ng.hr.mL-1 | Mus musculus |
| AUC | - | ng.hr.mL-1 | Mus musculus |
| CL | 60.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2800.0 | nM | Mus musculus |
| Cmax | 50.0 | nM | Mus musculus |
| F | - | % | Mus musculus |
| T1/2 | 0.46 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins | 17490879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17490879 | 10.1016/j.bmcl.2007.04.055 | Mus musculus | 9 |
| 17490879 | 10.1016/j.bmcl.2007.04.055 | Serine/threonine-protein kinase Chk1 | 1 |
Data from ChEMBL 36 via Core Engine