Compound Detail
CHEMBL4465367
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COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N[C@H]3CCCNC3)c2C)cc1F
Basic Information
| ChEMBL ID | CHEMBL4465367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRPRTGZMLPXPGO-KRWDZBQOSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
3.49
ALogP
6
HBA
2
HBD
92.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.23
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | EC50 | 7.23 | 7.23 | 59.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 10.0 | nM | 8.0 | Inhibition of LSD1 (unknown origin) | 30409536 |
| Lysine-specific histone demethylase 1A | EC50 | = | 59.0 | nM | 7.23 | 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