Compound Detail
CHEMBL5198844
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C[C@H](C(=O)NC1COC1)c1cnc(NC[C@H]2CC[C@H](Nc3ccc4ccnc(Cl)c4n3)CC2)nc1
Basic Information
| ChEMBL ID | CHEMBL5198844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONGLVKUUEUYJSJ-BXWFABGCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
496.0
MW (Da)
3.77
ALogP
8
HBA
3
HBD
114.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KARPAS-422 CHEMBL2366368 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KARPAS-422 | IC50 | = | 0.3 | nM | 9.52 | Antiproliferative activity against human KARPAS-422 cells | 35531606 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of EZH2 (unknown origin) | 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 |
Data from ChEMBL 36 via Core Engine