Compound Detail
CHEMBL600221
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CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL600221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZIYVGKVNVGZAL-QGZVFWFLSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
1.95
ALogP
6
HBA
3
HBD
147.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific demethylase 4E CHEMBL1293226 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.07 | 4.64 | 8600.0 | 2 |
| Lysine-specific demethylase 4A CHEMBL5896 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific demethylase 4E | IC50 | = | 5000.0 | nM | 5.3 | Binding affinity to JMJD2E | 21596573 |
| Unchecked | IC50 | = | 8600.0 | nM | 5.07 | Inhibition of JMJD2E by FDH coupled assay | 20088513 |
| Lysine-specific demethylase 4A | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of JMJD2A by MALDI-TOF assay | 20088513 |
| Unchecked | IC50 | = | 61000.0 | nM | 4.21 | Inhibition of JMJD2E by MALDI-TOF assay | 20088513 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20088513 | 10.1021/jm901680b | Unchecked | 4 |
| 20088513 | 10.1021/jm901680b | Lysine-specific demethylase 4A | 1 |
| 21596573 | 10.1016/j.bmc.2011.01.046 | Lysine-specific demethylase 4E | 1 |
Data from ChEMBL 36 via Core Engine