Compound Detail
CHEMBL2392184
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NCc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL2392184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYGINLIXBHMRMY-QDBORUFSSA-L |
| Parent Compound | CHEMBL3039652 |
| Active Moiety | CHEMBL3039652 |
3
Targets
17
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
710.8
MW (Da)
5.27
ALogP
9
HBA
6
HBD
206.9
PSA (Ų)
0.02
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.87
Ki 5 meas. best 7.95
Kd 4 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific demethylase 2A CHEMBL1938210 | Kd | 8.09 | 7.875 | 8.2 | 4 |
| Lysine-specific demethylase 2A CHEMBL1938210 | Ki | 7.95 | 6.002 | 11.3 | 5 |
| Lysine-specific demethylase 2A CHEMBL1938210 | IC50 | 6.87 | 5.9025 | 135.0 | 4 |
| Lysine-specific demethylase 6B CHEMBL1938211 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Lysine-specific demethylase 4A CHEMBL5896 | IC50 | 4.63 | 4.63 | 23500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23725560 | 10.1021/jm3018628 | Lysine-specific demethylase 2A | 17 |
| 23725560 | 10.1021/jm3018628 | Lysine-specific demethylase 6B | 2 |
| 23725560 | 10.1021/jm3018628 | Lysine-specific demethylase 4A | 2 |
Data from ChEMBL 36 via Core Engine