Compound Detail
CHEMBL4077454
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Cc1cc(-c2cnn(Cc3ccccc3)c2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
Basic Information
| ChEMBL ID | CHEMBL4077454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMMWAYLSGNDHBJ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
4.78
ALogP
5
HBA
1
HBD
79.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific demethylase 5A CHEMBL2424504 | IC50 | 9.96 | 8.47 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific demethylase 5A | IC50 | = | 0.11 | nM | 9.96 | KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. ... | - |
| Lysine-specific demethylase 5A | IC50 | = | 105.0 | nM | 6.98 | Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculo... | 28512031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28512031 | 10.1016/j.bmcl.2017.05.016 | Lysine-specific demethylase 5A | 1 |
Data from ChEMBL 36 via Core Engine