Compound Detail
CHEMBL233640
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COc1cc2c(cc1C(=O)N[C@H]1CC[C@H](O)CC1)C(C)(C)c1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
Basic Information
| ChEMBL ID | CHEMBL233640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUUBZSSWAIDDAU-AFARHQOCSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
5.80
ALogP
5
HBA
4
HBD
107.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.07
IC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| HeLa CHEMBL399 | EC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins | 17490879 |
| HeLa | EC50 | = | 8600.0 | nM | 5.07 | 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 | HeLa | 1 |
| 17490879 | 10.1016/j.bmcl.2007.04.055 | Serine/threonine-protein kinase Chk1 | 1 |
| 17490879 | 10.1016/j.bmcl.2007.04.055 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine