Compound Detail
CHEMBL5178022
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CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@@](C)([C@H]1CC[C@H](N(C)C)CC1)O2
Basic Information
| ChEMBL ID | CHEMBL5178022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLCNJEUBBWHSAA-COLOXBMXSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.1
MW (Da)
4.90
ALogP
6
HBA
2
HBD
83.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.42
EC50 1 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 10.42 | 10.42 | 0.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 10.42 | 10.42 | 0.0 | 1 |
| HeLa CHEMBL399 | EC50 | 9.29 | 9.29 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 0.038 | nM | 10.42 | Inhibition of EZH2 (unknown origin) | 35531606 |
| Unchecked | IC50 | = | 0.038 | nM | 10.42 | Biochemical Assay: EZH2 biochemical assay (IC50): Compound potencies were assess... | - |
| HeLa | EC50 | = | 0.51 | nM | 9.29 | Antiproliferative activity against human HeLa cells | 35531606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35531606 | 10.1021/acs.jmedchem.2c00047 | Histone-lysine N-methyltransferase EZH2 | 1 |
| 35531606 | 10.1021/acs.jmedchem.2c00047 | KARPAS-422 | 1 |
| 35531606 | 10.1021/acs.jmedchem.2c00047 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine