Compound Detail
CHEMBL206460
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COc1cc(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
Basic Information
| ChEMBL ID | CHEMBL206460 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJDDHQNRRBWFII-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
515.0
MW (Da)
3.24
ALogP
8
HBA
3
HBD
163.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.39
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| HeLa CHEMBL399 | EC50 | 6.39 | 5.75 | 410.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of Chk1 | 16446090 |
| HeLa | EC50 | = | 410.0 | nM | 6.39 | Antiproliferative activity against HeLa cells in presence of 100 nM doxorubicin ... | 16446090 |
| HeLa | EC50 | = | 7860.0 | nM | 5.11 | Antiproliferative activity against HeLa cells by MTS assay | 16446090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16446090 | 10.1016/j.bmcl.2006.01.028 | HeLa | 3 |
| 16446090 | 10.1016/j.bmcl.2006.01.028 | Serine/threonine-protein kinase Chk1 | 1 |
Data from ChEMBL 36 via Core Engine