Compound Detail
CHEMBL4536230
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Cc1nc(N)c2ncn(C3CN(C(=O)c4ccn(CC5CCN(C6C=CCCCC6)CC5)c4)C3)c2n1
Basic Information
| ChEMBL ID | CHEMBL4536230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDVHOZBZQJJOFX-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
3.43
ALogP
8
HBA
1
HBD
98.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-lysine methyltransferase SMYD2 CHEMBL2169716 | IC50 | 8.22 | 7.93 | 6.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N-lysine methyltransferase SMYD2 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of recombinant human SMYD2 (1 to 433 residues) expressed in baculovir... | 31415173 |
| N-lysine methyltransferase SMYD2 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of recombinant human SMYD2 (1 to 433 residues) expressed in baculovir... | 31415173 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31415173 | 10.1021/acs.jmedchem.9b00112 | N-lysine methyltransferase SMYD2 | 3 |
| 31415173 | 10.1021/acs.jmedchem.9b00112 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine