Compound Detail
CHEMBL270417
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COc1cc2c(cc1CCCO)NC(=O)c1ccc(-c3ccc([N+](=O)[O-])c(OC)c3)cc1N2
Basic Information
| ChEMBL ID | CHEMBL270417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWKYXBWXLGDMRE-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
4.51
ALogP
7
HBA
3
HBD
123.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.66
IC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| Molecular identity unknown CHEMBL612546 | EC50 | 5.37 | 5.37 | 4300.0 | 1 |
| HeLa CHEMBL399 | EC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of recombinant Chk1 | 18358720 |
| Serine/threonine-protein kinase Chk1 | EC50 | = | 220.0 | nM | 6.66 | Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradati... | 18358720 |
| Molecular identity unknown | EC50 | = | 4300.0 | nM | 5.37 | Cell cycle arrest in human H1299 cells assessed as accumulation at G2/M phase by... | 18358720 |
| HeLa | EC50 | = | 22000.0 | nM | 4.66 | Antiproliferative activity against human HeLa cells after 48 hrs by MTS assay | 18358720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18358720 | 10.1016/j.bmcl.2008.02.080 | Serine/threonine-protein kinase Chk1 | 2 |
| 18358720 | 10.1016/j.bmcl.2008.02.080 | HeLa | 1 |
| 18358720 | 10.1016/j.bmcl.2008.02.080 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine