Compound Detail
CHEMBL3397332
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3397332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFDAVSSCZOJXSE-VQNOAORESA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
539.6
MW (Da)
0.18
ALogP
12
HBA
6
HBD
203.1
PSA (Ų)
0.15
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 7.16 | 6.865 | 70.0 | 2 |
| Histone-lysine N-methyltransferase EZH1 CHEMBL2189116 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Histone-lysine N-methyltransferase SUV39H1 CHEMBL1795118 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Histone-lysine N-methyltransferase 2A CHEMBL1293299 | IC50 | 4.73 | 4.73 | 18500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of N-terminally FLAG-tagged EZH2 Y641N mutant in EZH2/SUZ12/EED/RbAp4... | 25746813 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 c... | 25746813 |
| Histone-lysine N-methyltransferase EZH1 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of EZH1 (unknown origin) by HMT assay | 25746813 |
| Histone-lysine N-methyltransferase SUV39H1 | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of SUV39H1 (unknown origin) by HMT assay | 25746813 |
| Histone-lysine N-methyltransferase 2A | IC50 | = | 18500.0 | nM | 4.73 | Inhibition of MLL (unknown origin) by HMT assay | 25746813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25746813 | 10.1016/j.bmcl.2015.02.017 | Histone-lysine N-methyltransferase EZH2 | 4 |
| 25746813 | 10.1016/j.bmcl.2015.02.017 | Histone-lysine N-methyltransferase SETDB1 | 2 |
| 25746813 | 10.1016/j.bmcl.2015.02.017 | Histone-lysine N-methyltransferase SETD7 | 2 |
| 25746813 | 10.1016/j.bmcl.2015.02.017 | Histone-lysine N-methyltransferase KMT5C | 2 |
| 25746813 | 10.1016/j.bmcl.2015.02.017 | Histone-lysine N-methyltransferase SUV39H2 | 2 |
| 25746813 | 10.1016/j.bmcl.2015.02.017 | Histone-lysine N-methyltransferase SUV39H1 | 2 |
| 25746813 | 10.1016/j.bmcl.2015.02.017 | Histone-lysine N-methyltransferase 2A | 2 |
| 25746813 | 10.1016/j.bmcl.2015.02.017 | Histone-lysine N-methyltransferase EZH1 | 2 |
| 25746813 | 10.1016/j.bmcl.2015.02.017 | N-lysine methyltransferase SMYD2 | 2 |
| 25746813 | 10.1016/j.bmcl.2015.02.017 | Histone-lysine N-methyltransferase EHMT1 | 2 |
| 25746813 | 10.1016/j.bmcl.2015.02.017 | Histone-lysine N-methyltransferase EHMT2 | 2 |
| 25746813 | 10.1016/j.bmcl.2015.02.017 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine