Compound Detail
CHEMBL3780374
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Basic Information
| ChEMBL ID | CHEMBL3780374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOBKEFAGKDQWKR-MCJVGQIASA-N |
| Parent Compound | CHEMBL3782110 |
| Active Moiety | CHEMBL3782110 |
4
Targets
4
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
2.71
ALogP
4
HBA
2
HBD
84.7
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LSD1/CoREST complex CHEMBL3137262 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 7.04 | 7.04 | 90.5 | 1 |
| Lysine-specific histone demethylase 2 CHEMBL1938208 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.1 | 4.1 | 80200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1558.7 | ng.hr.mL-1 | Mus musculus |
| AUC | 2402.15 | ng.hr.mL-1 | Mus musculus |
| CL | 49.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3650.0 | nM | Mus musculus |
| Cmax | 1140.0 | nM | Mus musculus |
| F | 55.8 | % | Mus musculus |
| T1/2 | 1.92 | hr | Mus musculus |
| Tmax | 0.667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LSD1/CoREST complex | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using... | 26702542 |
| Amine oxidase [flavin-containing] A | IC50 | = | 90.5 | nM | 7.04 | Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated f... | 26702542 |
| Lysine-specific histone demethylase 2 | IC50 | = | 12600.0 | nM | 4.9 | Inhibition of KDM1B (unknown origin) | 26702542 |
| Amine oxidase [flavin-containing] B | IC50 | = | 80200.0 | nM | 4.1 | Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated f... | 26702542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26702542 | 10.1021/acs.jmedchem.5b01209 | Mus musculus | 10 |
| 26702542 | 10.1021/acs.jmedchem.5b01209 | NON-PROTEIN TARGET | 3 |
| 26702542 | 10.1021/acs.jmedchem.5b01209 | Lysine-specific histone demethylase 1A | 2 |
| 26702542 | 10.1021/acs.jmedchem.5b01209 | THP-1 | 2 |
| 26702542 | 10.1021/acs.jmedchem.5b01209 | LSD1/CoREST complex | 1 |
| 26702542 | 10.1021/acs.jmedchem.5b01209 | Amine oxidase [flavin-containing] A | 1 |
| 26702542 | 10.1021/acs.jmedchem.5b01209 | Amine oxidase [flavin-containing] B | 1 |
| 26702542 | 10.1021/acs.jmedchem.5b01209 | Lysine-specific histone demethylase 2 | 1 |
Data from ChEMBL 36 via Core Engine