Compound Detail
CHEMBL1947254
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COc1ccc(CNC2=NC(=O)/C(=C3\CCNC(=O)c4[nH]c(-c5ccccc5)cc43)N2)cc1
Basic Information
| ChEMBL ID | CHEMBL1947254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRWHEVDDTCYVMS-UZYVYHOESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
2.81
ALogP
5
HBA
4
HBD
107.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk2 CHEMBL2527 | IC50 | 6.23 | 6.23 | 588.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk2 | IC50 | = | 588.0 | nM | 6.23 | Inhibition of human Chk2 using STK1 as substrate after 10 mins by HTRF assay | 22285028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22285028 | 10.1016/j.bmc.2011.12.054 | Serine/threonine-protein kinase Chk1 | 1 |
| 22285028 | 10.1016/j.bmc.2011.12.054 | Serine/threonine-protein kinase Chk2 | 1 |
| 22285028 | 10.1016/j.bmc.2011.12.054 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine