Compound Detail
CHEMBL76078
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CCCc1cc(-c2ccccc2)cc(CCC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
Basic Information
| ChEMBL ID | CHEMBL76078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXNMHZRYGCGOAD-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1179456 |
| Active Moiety | CHEMBL1179456 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
3.84
ALogP
7
HBA
2
HBD
136.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.46
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 8.09 | 8.09 | 8.1 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.46 | 7.46 | 35.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 3.45 | nM | 8.46 | Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydr... | 15084132 |
| Carbonic anhydrase 4 | Ki | = | 8.1 | nM | 8.09 | Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhyd... | 15084132 |
| Carbonic anhydrase 1 | Ki | = | 9.0 | nM | 8.05 | Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydra... | 15084132 |
| Carbonic anhydrase 9 | Ki | = | 35.0 | nM | 7.46 | Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydr... | 15084132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15084132 | 10.1021/jm031079w | Homo sapiens | 3 |
| 15084132 | 10.1021/jm031079w | Carbonic anhydrase 1 | 1 |
| 15084132 | 10.1021/jm031079w | Carbonic anhydrase 2 | 1 |
| 15084132 | 10.1021/jm031079w | Carbonic anhydrase 4 | 1 |
| 15084132 | 10.1021/jm031079w | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine