Compound Detail
CHEMBL1529697
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Basic Information
| ChEMBL ID | CHEMBL1529697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSTBRYLMPPVUSD-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
286.3
MW (Da)
0.76
ALogP
7
HBA
0
HBD
71.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.97
Ki 2 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 5.11 | 5.11 | 7840.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.97 | 4.97 | 10705.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 4.58 | 4.58 | 26320.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.12 | 4.12 | 75190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 7840.0 | nM | 5.11 | Inhibition of recombinant human MAOB expressed in baculovirus infected insect ce... | 21621312 |
| Amine oxidase [flavin-containing] B | IC50 | = | 10705.0 | nM | 4.97 | Inhibition of recombinant human MAOB expressed in baculovirus infected insect ce... | 21621312 |
| Amine oxidase [flavin-containing] A | Ki | = | 26320.0 | nM | 4.58 | Inhibition of recombinant human MAOA expressed in baculovirus infected insect ce... | 21621312 |
| Amine oxidase [flavin-containing] A | IC50 | = | 75190.0 | nM | 4.12 | Inhibition of recombinant human MAOA expressed in baculovirus infected insect ce... | 21621312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21621312 | 10.1016/j.ejmech.2011.05.014 | Amine oxidase [flavin-containing] A | 2 |
| 21621312 | 10.1016/j.ejmech.2011.05.014 | Amine oxidase [flavin-containing] B | 2 |
| 21621312 | 10.1016/j.ejmech.2011.05.014 | Unchecked | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
Data from ChEMBL 36 via Core Engine