Compound Detail
CHEMBL5277056
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Basic Information
| ChEMBL ID | CHEMBL5277056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNPKDAJYJOBTSM-FUHWJXTLSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
3.64
ALogP
3
HBA
2
HBD
54.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LSD1/CoREST complex CHEMBL3137262 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 51.6 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 32.47 | mL.min-1.kg-1 | Macaca fascicularis |
| T1/2 | 1.75 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LSD1/CoREST complex | IC50 | = | 7.2 | nM | 8.14 | Inhibition of human recombinant LSD1/CoREST using ART(mK)QTARKSTGGKAPRKQLAGGK-bi... | 34423983 |
| Amine oxidase [flavin-containing] B | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of MAO-B (unknown origin) incubated for 10 mins followed by MAO subst... | 34423983 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34423983 | 10.1021/acs.jmedchem.1c00653 | ADMET | 15 |
| 34423983 | 10.1021/acs.jmedchem.1c00653 | No relevant target | 2 |
| 34423983 | 10.1021/acs.jmedchem.1c00653 | LSD1/CoREST complex | 1 |
| 34423983 | 10.1021/acs.jmedchem.1c00653 | ATP-dependent translocase ABCB1 | 1 |
| 34423983 | 10.1021/acs.jmedchem.1c00653 | Lysine-specific histone demethylase 1A | 1 |
| 34423983 | 10.1021/acs.jmedchem.1c00653 | Amine oxidase [flavin-containing] A | 1 |
| 34423983 | 10.1021/acs.jmedchem.1c00653 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine