Compound Detail
CHEMBL4159112
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CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL4159112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFLOKCLJSQKUIO-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
3.68
ALogP
8
HBA
2
HBD
103.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| EZH1/SUZ12/EED/AEBP2/RBBP4 complex CHEMBL3137287 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Pfeiffer CHEMBL4296489 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 8.0 | 8.0 | 10.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| EZH1/SUZ12/EED/AEBP2/RBBP4 complex | IC50 | = | 0.1 | nM | 10.0 | Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP4... | 29456795 |
| Pfeiffer | IC50 | = | 8.0 | nM | 8.1 | Cytotoxicity against human Pfeiffer cells assessed as decrease in cell viability... | 29456795 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 10.0 | nM | 8.0 | Biological Assay: The activity of EZH2 enzyme (with A677G mutant or Y641F mutant... | - |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 10.0 | nM | 8.0 | Assay for Determining the Activity of the Example Compounds of the Present Inven... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29456795 | 10.1021/acsmedchemlett.7b00437 | ADMET | 2 |
| 29456795 | 10.1021/acsmedchemlett.7b00437 | EZH1/SUZ12/EED/AEBP2/RBBP4 complex | 1 |
| 29456795 | 10.1021/acsmedchemlett.7b00437 | Pfeiffer | 1 |
Data from ChEMBL 36 via Core Engine