Compound Detail
CHEMBL3590518
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O=C1COc2c(CCNCCN(C(=O)CCNCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1
Basic Information
| ChEMBL ID | CHEMBL3590518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRYBKSAFYZHKER-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
563.5
MW (Da)
4.50
ALogP
6
HBA
4
HBD
102.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.86 | 6.275 | 138.0 | 2 |
| N-lysine methyltransferase SMYD2 CHEMBL2169716 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 138.0 | nM | 6.86 | Binding Affinity Assay: Binding affinity of compounds having formula (I) to SMYD... | - |
| Unchecked | IC50 | = | 2027.0 | nM | 5.69 | Binding Affinity Assay: Binding affinity of compounds having formula (I) to SMYD... | - |
| N-lysine methyltransferase SMYD2 | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as ... | 26101576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26101576 | 10.1021/acsmedchemlett.5b00124 | N-lysine methyltransferase SMYD2 | 1 |
Data from ChEMBL 36 via Core Engine