Compound Detail
CHEMBL98328
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Basic Information
| ChEMBL ID | CHEMBL98328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKSVNSKYIUPAKW-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
111.1
MW (Da)
-1.08
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.33
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.25 | 7.25 | 56.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 4.7 | nM | 8.33 | Inhibitory activity against human isoenzyme Carbonic anhydrase II | 11020282 |
| Carbonic anhydrase 4 | Ki | = | 56.0 | nM | 7.25 | Inhibitory activity against bCA -IV | 11020282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9667978 | 10.1021/jm980200+ | Aldehyde dehydrogenase 1A1 | 1 |
| 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