Compound Detail
CHEMBL331308
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Basic Information
| ChEMBL ID | CHEMBL331308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFJAQRMGTCPTHM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
165.1
MW (Da)
-0.19
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 4 | Ki | = | 16.0 | nM | 7.8 | Inhibitory activity against bCA -IV | 11020282 |
| Carbonic anhydrase 2 | Ki | = | 30.0 | nM | 7.52 | Inhibitory activity against human isoenzyme Carbonic anhydrase II | 11020282 |
| Carbonic anhydrase 1 | Ki | = | 20000.0 | nM | 4.7 | Inhibitory activity against human isoenzyme Carbonic anhydrase I | 11020282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11020282 | 10.1021/jm000027t | Interstitial collagenase | 1 |
| 11020282 | 10.1021/jm000027t | 72 kDa type IV collagenase | 1 |
| 11020282 | 10.1021/jm000027t | Neutrophil collagenase | 1 |
| 11020282 | 10.1021/jm000027t | Matrix metalloproteinase-9 | 1 |
| 11020282 | 10.1021/jm000027t | Collagenase | 1 |
| 11020282 | 10.1021/jm000027t | Carbonic anhydrase 1 | 1 |
| 11020282 | 10.1021/jm000027t | Carbonic anhydrase 2 | 1 |
| 11020282 | 10.1021/jm000027t | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine