Compound Detail
CHEMBL4437892
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COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC[C@@H](N)C3)c2C)cc1F
Basic Information
| ChEMBL ID | CHEMBL4437892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQRGXMPVIUUEKS-MRXNPFEDSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
437.4
MW (Da)
3.18
ALogP
6
HBA
1
HBD
97.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.85
IC50 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 17.0 | nM | 7.77 | Inhibition of LSD1 (unknown origin) | 30409536 |
| Lysine-specific histone demethylase 1A | EC50 | = | 140.0 | nM | 6.85 | Inhibition of LSD1 in human THP1 cells assessed as induction of CD11b expression... | 30409536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30409536 | 10.1016/j.bmcl.2018.11.001 | Lysine-specific histone demethylase 1A | 2 |
| 30409536 | 10.1016/j.bmcl.2018.11.001 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine