Compound Detail
CHEMBL188750
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Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)cc1C.[O-][Cl+3]([O-])([O-])[O-]
Basic Information
| ChEMBL ID | CHEMBL188750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQYBIVSGUFXHQD-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1181686 |
| Active Moiety | CHEMBL1181686 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
291.4
MW (Da)
1.60
ALogP
2
HBA
1
HBD
64.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 38.0 | nM | 7.42 | Inhibition constant against human cloned isozyme (hCA IX) by CO2 hydration metho... | 16033263 |
| Carbonic anhydrase 2 | Ki | = | 50.0 | nM | 7.3 | Inhibition constant against human (cloned) isozyme (hCA II) by CO2 hydration met... | 16033263 |
| Carbonic anhydrase 1 | Ki | = | 7000.0 | nM | 5.16 | Inhibition constant against human (cloned) isozyme (hCA I) by the CO2 hydration ... | 16033263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033263 | 10.1021/jm0501073 | ADMET | 6 |
| 16033263 | 10.1021/jm0501073 | Carbonic anhydrase 1 | 1 |
| 16033263 | 10.1021/jm0501073 | Carbonic anhydrase 2 | 1 |
| 16033263 | 10.1021/jm0501073 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine