Compound Detail
CHEMBL4071991
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Cc1ccc([C@@H]2CN(C(=O)[C@H]3CC[C@H](CN)CC3)C[C@H]2c2ccc(C#N)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4071991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHWVHFCEYMEGCM-VDVKDMFPSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
401.6
MW (Da)
4.34
ALogP
3
HBA
1
HBD
70.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.24
Kd 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | Kd | 7.66 | 7.66 | 22.0 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.92 | 4.92 | 12100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | Kd | = | 22.0 | nM | 7.66 | Binding affinity to LSD1 (unknown origin) by SPR analysis | 28927796 |
| Lysine-specific histone demethylase 1A | IC50 | = | 57.0 | nM | 7.24 | Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) ... | 28927796 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 12100.0 | nM | 4.92 | Inhibition of human ERG expressed in CHO cells by Ionworks electrophysiology met... | 28927796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28927796 | 10.1016/j.bmcl.2017.08.052 | Lysine-specific histone demethylase 1A | 3 |
| 28927796 | 10.1016/j.bmcl.2017.08.052 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28927796 | 10.1016/j.bmcl.2017.08.052 | Amine oxidase [flavin-containing] B | 1 |
| 28927796 | 10.1016/j.bmcl.2017.08.052 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine