Compound Detail
CHEMBL4079847
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Cc1ccc([C@@H]2CN(C(=O)[C@@H]3CCC[C@@H](N)C3)C[C@H]2c2ccc(C#N)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4079847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXOJEUVGGNLABV-LWSSLDFYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
387.5
MW (Da)
4.09
ALogP
3
HBA
1
HBD
70.1
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Kd 1 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | Kd | 6.37 | 6.37 | 430.0 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | Kd | = | 430.0 | nM | 6.37 | Binding affinity to LSD1 (unknown origin) by SPR analysis | 28927796 |
| Lysine-specific histone demethylase 1A | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) ... | 28927796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28927796 | 10.1016/j.bmcl.2017.08.052 | Lysine-specific histone demethylase 1A | 2 |
Data from ChEMBL 36 via Core Engine