Compound Detail
CHEMBL3747777
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Basic Information
| ChEMBL ID | CHEMBL3747777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNZYZAVDMUOOBN-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
3.76
ALogP
6
HBA
1
HBD
85.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.36
Ki 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.62 | 7.62 | 24.2 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.43 | 7.43 | 37.3 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.36 | 5.36 | 4330.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.93 | 4.93 | 11730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Ki | = | 24.2 | nM | 7.62 | Binding affinity to human CA1 assessed as inhibition constant using p-Nitropheny... | 33121862 |
| Carbonic anhydrase 2 | Ki | = | 37.3 | nM | 7.43 | Binding affinity to human CA2 assessed as inhibition constant using p-Nitropheny... | 33121862 |
| Prostaglandin G/H synthase 2 | IC50 | = | 4330.0 | nM | 5.36 | Inhibition of human recombinant COX2 by enzyme immuno assay | 26691756 |
| Prostaglandin G/H synthase 1 | IC50 | = | 11730.0 | nM | 4.93 | Inhibition of ovine COX1 by enzyme immuno assay | 26691756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26691756 | 10.1016/j.bmcl.2015.11.105 | Rattus norvegicus | 2 |
| 33121862 | 10.1016/j.ejmech.2020.112923 | Carbonic anhydrase 1 | 2 |
| 26691756 | 10.1016/j.bmcl.2015.11.105 | Prostaglandin G/H synthase 1 | 1 |
| 26691756 | 10.1016/j.bmcl.2015.11.105 | Prostaglandin G/H synthase 2 | 1 |
| 26691756 | 10.1016/j.bmcl.2015.11.105 | Unchecked | 1 |
| 33121862 | 10.1016/j.ejmech.2020.112923 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine