Compound Detail
CHEMBL4531222
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O=C(Nc1cc(COCc2cn(CCCc3ccccc3)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
Basic Information
| ChEMBL ID | CHEMBL4531222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUFSAELNCOVODH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
5.35
ALogP
7
HBA
2
HBD
114.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 CHEMBL2366565 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of native porcine brain GSK-3alpha/beta using GS-1 as substrate incub... | 30798053 |
| Cyclin-dependent kinase 5/CDK5 activator 1 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presen... | 30798053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30798053 | 10.1016/j.ejmech.2018.12.063 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 30798053 | 10.1016/j.ejmech.2018.12.063 | Glycogen synthase kinase-3 | 1 |
Data from ChEMBL 36 via Core Engine