Compound Detail
CHEMBL1650130
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CC(C)(O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(-c3cn[nH]c3)ccc2O)nc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL1650130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFGYFVZBXUQRIS-UYAOXDASSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
3.16
ALogP
7
HBA
5
HBD
119.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk2 CHEMBL2527 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of CHK2 by DELFIA assay | 21186793 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of CHK1 by DELFIA assay | 21186793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21186793 | 10.1021/jm101150b | Serine/threonine-protein kinase Chk2 | 1 |
| 21186793 | 10.1021/jm101150b | Serine/threonine-protein kinase Chk1 | 1 |
| 21186793 | 10.1021/jm101150b | Unchecked | 1 |
| 21186793 | 10.1021/jm101150b | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine