Compound Detail
CHEMBL4444902
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CN[C@H]1CCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3ccc4nn(C)c(Cl)c4c3)c2C)C1
Basic Information
| ChEMBL ID | CHEMBL4444902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHRYSYNKTDKAKX-KRWDZBQOSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
492.0
MW (Da)
3.83
ALogP
7
HBA
1
HBD
91.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.85
IC50 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 640.0 | 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 | = | 0.7 | nM | 9.15 | Inhibition of LSD1 (unknown origin) | 30409536 |
| Lysine-specific histone demethylase 1A | EC50 | = | 14.0 | nM | 7.85 | 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 |
| 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