Compound Detail
CHEMBL3764353
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O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3764353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYCWLZJQGMLJOM-OMYKBPHGSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
566.1
MW (Da)
6.74
ALogP
3
HBA
3
HBD
70.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 6.39 | 6.39 | 410.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 410.0 | nM | 6.39 | Inhibition of human LSD1 using H3K4 peptide as substrate by peroxidase-coupled a... | 26794039 |
| Lysine-specific histone demethylase 1A | IC50 | = | 410.0 | nM | 6.39 | Inhibition of N-terminal His-tagged human LSD1 expressed in Escherichia coli usi... | 35200034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26794039 | 10.1016/j.bmcl.2016.01.036 | Lysine-specific histone demethylase 2 | 1 |
| 26794039 | 10.1016/j.bmcl.2016.01.036 | Lysine-specific histone demethylase 1A | 1 |
| 26794039 | 10.1016/j.bmcl.2016.01.036 | Unchecked | 1 |
| 35200034 | 10.1021/acs.jmedchem.1c02156 | Amine oxidase [flavin-containing] A | 1 |
| 35200034 | 10.1021/acs.jmedchem.1c02156 | Amine oxidase [flavin-containing] B | 1 |
| 35200034 | 10.1021/acs.jmedchem.1c02156 | Lysine-specific histone demethylase 1A | 1 |
Data from ChEMBL 36 via Core Engine