Compound Detail
CHEMBL3121782
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Basic Information
| ChEMBL ID | CHEMBL3121782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUCHADSRYKMTHE-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
228.2
MW (Da)
2.59
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.43
IC50 2 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.04 | 7.04 | 91.8 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.43 | 6.43 | 370.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.08 | 6.08 | 830.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.45 | 5.45 | 3520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 91.8 | nM | 7.04 | Inhibition of human recombinant MAO-B expressed in baculovirus infected insect c... | 24560738 |
| Carbonic anhydrase 12 | Ki | = | 370.0 | nM | 6.43 | Inhibition of human carbonic anhydrase 12 catalytic domain by Stopped-Flow CO2 H... | 26688270 |
| Carbonic anhydrase 9 | Ki | = | 830.0 | nM | 6.08 | Inhibition of human carbonic anhydrase 9 catalytic domain by Stopped-Flow CO2 Hy... | 26688270 |
| Amine oxidase [flavin-containing] A | IC50 | = | 3520.0 | nM | 5.45 | Inhibition of human recombinant MAO-A expressed in baculovirus infected insect c... | 24560738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24560738 | 10.1016/j.bmc.2014.01.046 | Unchecked | 1 |
| 24560738 | 10.1016/j.bmc.2014.01.046 | Amine oxidase [flavin-containing] B | 1 |
| 24560738 | 10.1016/j.bmc.2014.01.046 | Amine oxidase [flavin-containing] A | 1 |
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 1 | 1 |
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 2 | 1 |
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 9 | 1 |
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine