Compound Detail
CHEMBL248040
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COc1cc2c(cc1OCc1cccnc1)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2
Basic Information
| ChEMBL ID | CHEMBL248040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGNLCSQBZBYZEH-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
6.00
ALogP
5
HBA
2
HBD
80.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.52
IC50 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| NCI-H1299 CHEMBL612255 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| HeLa CHEMBL399 | EC50 | 4.45 | 4.45 | 35200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of Chk1 | 17544271 |
| NCI-H1299 | EC50 | = | 300.0 | nM | 6.52 | Inhibition of doxorubicin-induced cell cycle arrest in H1299 cells by accumulati... | 17544271 |
| HeLa | EC50 | = | 35200.0 | nM | 4.45 | Cytotoxicity against HeLa cells by MTS assay | 17544271 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17544271 | 10.1016/j.bmcl.2007.05.027 | Serine/threonine-protein kinase Chk1 | 1 |
| 17544271 | 10.1016/j.bmcl.2007.05.027 | HeLa | 1 |
| 17544271 | 10.1016/j.bmcl.2007.05.027 | Molecular identity unknown | 1 |
| 17544271 | 10.1016/j.bmcl.2007.05.027 | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine