Compound Detail
CHEMBL428196
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc2c(cc1C(=O)N[C@H]1CC[C@H](O)CC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
Basic Information
| ChEMBL ID | CHEMBL428196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IASXXYCNPMNGHR-AFARHQOCSA-N |
2
Targets
2
Activities
2
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
5.06
ALogP
5
HBA
4
HBD
107.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.42
IC50 1 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
| HeLa CHEMBL399 | EC50 | 4.42 | 4.42 | 38000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 570.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4200.0 | ng.hr.mL-1 | Mus musculus |
| AUC | - | ng.hr.mL-1 | Mus musculus |
| CL | 183.33 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1500.0 | nM | Mus musculus |
| Cmax | 100.0 | nM | Mus musculus |
| F | - | % | Mus musculus |
| T1/2 | 0.39 | 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 | = | 0.24 | nM | 9.62 | Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins | 17490879 |
| HeLa | EC50 | = | 38000.0 | nM | 4.42 | Antiproliferative activity against human HeLa cells by MTS assay | 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 |
| 17490879 | 10.1016/j.bmcl.2007.04.055 | HeLa | 1 |
| 17490879 | 10.1016/j.bmcl.2007.04.055 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine