Compound Detail
CHEMBL2204998
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Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL2204998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAVPIUIORBFWSR-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
3.67
ALogP
7
HBA
2
HBD
99.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Ki 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| EZH2/SUZ12/EED/RBBP7/RBBP4 CHEMBL3301388 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| EZH2/SUZ12/EED/RBBP7/RBBP4 CHEMBL3301388 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 6.49 | 5.92 | 324.0 | 2 |
| EZH1/SUZ12/EED/AEBP2/RBBP4 complex CHEMBL3137287 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| EZH2/SUZ12/EED/RBBP7/RBBP4 | Ki | = | 7.9 | nM | 8.1 | Inhibition of PRC2 complex of FLAG-EZH2, EED, SUZ12, AEBP2 and RbAp48 using hist... | 24900432 |
| EZH2/SUZ12/EED/RBBP7/RBBP4 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of PRC2 complex of FLAG-EZH2, EED, SUZ12, AEBP2 and RbAp48 using hist... | 24900432 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 324.0 | nM | 6.49 | Inhibition of EZH2-mediated nuclear H3K27 methylation in human HCC1806 cells aft... | 24900432 |
| EZH1/SUZ12/EED/AEBP2/RBBP4 complex | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of PRC2 complex of EZH1, EED, SUZ12, AEBP2 and RbAp48 using histone H... | 24900432 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of EZH2-mediated proliferation of human LNCaP cells after 6 days by c... | 24900432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900432 | 10.1021/ml3003346 | Unchecked | 18 |
| 24900432 | 10.1021/ml3003346 | Histone-lysine N-methyltransferase EZH2 | 10 |
| 24900432 | 10.1021/ml3003346 | EZH2/SUZ12/EED/RBBP7/RBBP4 | 2 |
| 24900432 | 10.1021/ml3003346 | Histone-lysine N-methyltransferase SUV39H1 | 1 |
| 24900432 | 10.1021/ml3003346 | Histone-lysine N-methyltransferase SETMAR | 1 |
| 24900432 | 10.1021/ml3003346 | Histone-lysine N-methyltransferase SETD7 | 1 |
| 24900432 | 10.1021/ml3003346 | Protein arginine N-methyltransferase 5 | 1 |
| 24900432 | 10.1021/ml3003346 | Histone-arginine methyltransferase CARM1 | 1 |
| 24900432 | 10.1021/ml3003346 | Protein arginine N-methyltransferase 3 | 1 |
| 24900432 | 10.1021/ml3003346 | Protein arginine N-methyltransferase 1 | 1 |
| 24900432 | 10.1021/ml3003346 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 24900432 | 10.1021/ml3003346 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
| 24900432 | 10.1021/ml3003346 | DNA (cytosine-5)-methyltransferase 3B | 1 |
| 24900432 | 10.1021/ml3003346 | DNA (cytosine-5)-methyltransferase 3A | 1 |
| 24900432 | 10.1021/ml3003346 | DNA (cytosine-5)-methyltransferase 1 | 1 |
| 24900432 | 10.1021/ml3003346 | EZH1/SUZ12/EED/AEBP2/RBBP4 complex | 1 |
| 24900432 | 10.1021/ml3003346 | Histone-lysine N-methyltransferase SUV39H2 | 1 |
Data from ChEMBL 36 via Core Engine