Compound Detail
CHEMBL4852549
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Cc1nccn1-c1ccc(C(c2cc3c(cc2O)OCO3)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL4852549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQAVVJMLPDMAFP-OEPVSBQMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
4.30
ALogP
8
HBA
2
HBD
98.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific demethylase 4D CHEMBL6138 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific demethylase 4D | IC50 | = | 87.0 | nM | 7.06 | Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotiny... | 34237635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34237635 | 10.1016/j.ejmech.2021.113662 | Lysine-specific demethylase 4D | 2 |
Data from ChEMBL 36 via Core Engine