Compound Detail
CHEMBL3590526
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O=C1COc2c(cccc2[C@@H](O)CNCCN(C(=O)CCNCCc2ccc(Cl)c(Cl)c2)C2CCCCC2)N1
Basic Information
| ChEMBL ID | CHEMBL3590526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVRBXBROEPXZHF-SANMLTNESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
577.5
MW (Da)
4.33
ALogP
6
HBA
4
HBD
102.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-lysine methyltransferase SMYD2 CHEMBL2169716 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N-lysine methyltransferase SMYD2 | IC50 | = | 2.8 | nM | 8.55 | Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as ... | 26101576 |
| Unchecked | IC50 | = | 23.0 | nM | 7.64 | Binding Affinity Assay: Binding affinity of compounds having formula (I) to SMYD... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26101576 | 10.1021/acsmedchemlett.5b00124 | N-lysine methyltransferase SMYD2 | 5 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Protein arginine N-methyltransferase 3 | 2 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Histone-lysine N-methyltransferase SUV39H2 | 2 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Histone-lysine N-methyltransferase SMYD3 | 2 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Protein arginine N-methyltransferase 7 | 2 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Histone-lysine N-methyltransferase, H3 lysine-36 specific | 1 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Protein arginine N-methyltransferase 8 | 1 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Histone-lysine N-methyltransferase NSD2 | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | PRMT5/MEP50 complex | 1 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | DNA (cytosine-5)-methyltransferase 1 | 1 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Protein arginine N-methyltransferase 1 | 1 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Histone-lysine N-methyltransferase PRDM9 | 1 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Histone-lysine N-methyltransferase SETD2 | 1 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Histone-lysine N-methyltransferase EZH2 | 1 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Histone-lysine N-methyltransferase EZH1 | 1 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Histone-lysine N-methyltransferase NSD3 | 1 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Histone-lysine N-methyltransferase KMT5C | 1 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Histone-lysine N-methyltransferase KMT5B | 1 |
| 26101576 | 10.1021/acsmedchemlett.5b00124 | Histone-lysine N-methyltransferase ASH1L | 1 |
Data from ChEMBL 36 via Core Engine