Compound Detail
CHEMBL127757
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Basic Information
| ChEMBL ID | CHEMBL127757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPDCPMSDPKIAFG-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
274.3
MW (Da)
3.06
ALogP
4
HBA
1
HBD
63.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.57
EC50 1 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.57 | 6.57 | 269.1 | 1 |
| Protein RecA CHEMBL1741171 | EC50 | 5.95 | 5.95 | 1130.0 | 1 |
| Hematopoietic prostaglandin D synthase CHEMBL5879 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 5.0 | 5.0 | 9900.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 269.15 | nM | 6.57 | Inhibition of human supersomes MAOB | 17034132 |
| Protein RecA | EC50 | = | 1130.0 | nM | 5.95 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Hematopoietic prostaglandin D synthase | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase | 18341273 |
| Amine oxidase [flavin-containing] B | IC50 | = | 9900.0 | nM | 5.0 | Ability to inhibit Monoamine oxidase B enzyme | 7562919 |
| Amine oxidase [flavin-containing] B | IC50 | = | 10000.0 | nM | 5.0 | Inhibitory activity against Monoamine oxidase B from rat brain mitochondria | 9748356 |
| Amine oxidase [flavin-containing] B | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of rat brain MAOB | 17034132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9748356 | 10.1021/jm981005y | No relevant target | 3 |
| 7562919 | 10.1021/jm00019a018 | Amine oxidase [flavin-containing] A | 2 |
| 17034132 | 10.1021/jm060441e | Amine oxidase [flavin-containing] B | 2 |
| 7562919 | 10.1021/jm00019a018 | Amine oxidase [flavin-containing] B | 1 |
| 9748356 | 10.1021/jm981005y | Amine oxidase [flavin-containing] B | 1 |
| 18341273 | 10.1021/jm701509k | Hematopoietic prostaglandin D synthase | 1 |
Data from ChEMBL 36 via Core Engine