Compound Detail
CHEMBL4517147
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Cc1c(C(=O)N2CC[C@H](N(C)C)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1cc(F)c2nn(C)cc2c1
Basic Information
| ChEMBL ID | CHEMBL4517147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOAGHSGZZDCNBF-IBGZPJMESA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
3.66
ALogP
7
HBA
0
HBD
83.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.35
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | EC50 | 7.35 | 7.35 | 45.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 660.0 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 12.0 | nM | 7.92 | Inhibition of LSD1 (unknown origin) | 30409536 |
| Lysine-specific histone demethylase 1A | EC50 | = | 45.0 | nM | 7.35 | 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 |
| 30409536 | 10.1016/j.bmcl.2018.11.001 | ADMET | 1 |
| 30409536 | 10.1016/j.bmcl.2018.11.001 | Amine oxidase [flavin-containing] A | 1 |
| 30409536 | 10.1016/j.bmcl.2018.11.001 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine