Compound Detail
CHEMBL98120
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Basic Information
| ChEMBL ID | CHEMBL98120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVGQJMMFSMFJTR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
395.3
MW (Da)
2.35
ALogP
3
HBA
3
HBD
101.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 15.0 | nM | 7.82 | In vitro inhibitory activity against human carbonic anhydrase II (hCAII) | 15139757 |
| Carbonic anhydrase 4 | Ki | = | 50.0 | nM | 7.3 | In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV) | 15139757 |
| Carbonic anhydrase 1 | Ki | = | 1000.0 | nM | 6.0 | In vitro inhibitory activity against human carbonic anhydrase I (hCAI) | 15139757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 1 | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 2 | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine