Compound Detail
CHEMBL4638891
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C[C@H](CNc1ccc([N+](=O)[O-])c(N)n1)Nc1ccc(N2CCN(C)CC2=O)c(-c2ccc(Cl)cc2Cl)n1
Basic Information
| ChEMBL ID | CHEMBL4638891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISPOAZWLZIWRHE-CQSZACIVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
545.4
MW (Da)
4.13
ALogP
9
HBA
3
HBD
142.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.68 | 6.68 | 207.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 207.0 | nM | 6.68 | Inhibition of GSK3 (unknown origin) using CREB peptide as substrate | 31926786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31926786 | 10.1016/j.bmcl.2019.126930 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine