Compound Detail
CHEMBL5272336
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Cc1cc(C(=O)NC2Nc3cccc(C)c3N2[C@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1
Basic Information
| ChEMBL ID | CHEMBL5272336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFAOJPLNRNZXIN-LXARNSNTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
3.14
ALogP
6
HBA
2
HBD
80.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.28 | 5.28 | 5257.0 | 1 |
| Dual specificity protein kinase CLK2 CHEMBL4225 | IC50 | 5.22 | 5.22 | 5962.0 | 1 |
| HT-22 CHEMBL614316 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 5257.0 | nM | 5.28 | Inhibition of recombinant human GSK-3beta expressed in Sf9 insect cells incubate... | 36876904 |
| Dual specificity protein kinase CLK2 | IC50 | = | 5962.0 | nM | 5.22 | Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for... | 36876904 |
| HT-22 | IC50 | = | 60000.0 | nM | 4.22 | Cytotoxicity against mouse HT-22 cells assessed as reduction in cell viability i... | 36876904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36876904 | 10.1021/acs.jmedchem.2c02068 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 36876904 | 10.1021/acs.jmedchem.2c02068 | Casein kinase I isoform epsilon | 1 |
| 36876904 | 10.1021/acs.jmedchem.2c02068 | Dual specificity protein kinase CLK1 | 1 |
| 36876904 | 10.1021/acs.jmedchem.2c02068 | Dual specificity protein kinase CLK2 | 1 |
| 36876904 | 10.1021/acs.jmedchem.2c02068 | Dual specificity protein kinase CLK3 | 1 |
| 36876904 | 10.1021/acs.jmedchem.2c02068 | Dual specificity protein kinase CLK4 | 1 |
| 36876904 | 10.1021/acs.jmedchem.2c02068 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 36876904 | 10.1021/acs.jmedchem.2c02068 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 1 |
| 36876904 | 10.1021/acs.jmedchem.2c02068 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 | 1 |
| 36876904 | 10.1021/acs.jmedchem.2c02068 | Dual specificity tyrosine-phosphorylation-regulated kinase 3 | 1 |
| 36876904 | 10.1021/acs.jmedchem.2c02068 | Dual specificity tyrosine-phosphorylation-regulated kinase 4 | 1 |
| 36876904 | 10.1021/acs.jmedchem.2c02068 | Glycogen synthase kinase-3 beta | 1 |
| 36876904 | 10.1021/acs.jmedchem.2c02068 | Unchecked | 1 |
| 36876904 | 10.1021/acs.jmedchem.2c02068 | HT-22 | 1 |
Data from ChEMBL 36 via Core Engine