Compound Detail
CHEMBL1242830
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CN1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1
Basic Information
| ChEMBL ID | CHEMBL1242830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLSRELDSEJWOAS-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
531.4
MW (Da)
3.74
ALogP
9
HBA
3
HBD
142.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
EC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 CHEMBL2095188 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 30.0 | % | Rattus norvegicus |
| T1/2 | 3.417 | hr | Rattus norvegicus |
| T1/2 | 2.717 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of GSK3alpha/beta | 15559249 |
| Unchecked | IC50 | = | 8.0 | nM | 8.1 | Inhibition of GSK3 (unknown origin) using CREB peptide as substrate | 31926786 |
| Glycogen synthase kinase-3 beta | IC50 | = | 8.0 | nM | 8.1 | Inhibition of GSK-3beta (unknown origin) | 37536264 |
| Unchecked | EC50 | = | 130.0 | nM | 6.89 | Inhibition of GSK3 in CHO cells expressing insulin receptor assessed as activati... | 31926786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31926786 | 10.1016/j.bmcl.2019.126930 | ADMET | 3 |
| 31926786 | 10.1016/j.bmcl.2019.126930 | Unchecked | 2 |
| 15559249 | 10.1016/j.tips.2004.07.006 | Glycogen synthase kinase-3 | 1 |
| 31926786 | 10.1016/j.bmcl.2019.126930 | Glycogen synthase kinase-3 alpha | 1 |
| 31926786 | 10.1016/j.bmcl.2019.126930 | Glycogen synthase kinase-3 beta | 1 |
| 31926786 | 10.1016/j.bmcl.2019.126930 | Mitogen-activated protein kinase 8 | 1 |
| 31926786 | 10.1016/j.bmcl.2019.126930 | Mitogen-activated protein kinase 9 | 1 |
| 31926786 | 10.1016/j.bmcl.2019.126930 | Mitogen-activated protein kinase 10 | 1 |
| 31926786 | 10.1016/j.bmcl.2019.126930 | Serine/threonine-protein kinase B-raf | 1 |
| 31926786 | 10.1016/j.bmcl.2019.126930 | Rattus norvegicus | 1 |
| 37536264 | 10.1016/j.bmc.2023.117406 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine