Compound Detail
CHEMBL317256
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CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1.[O-][Cl+3]([O-])([O-])[O-]
Basic Information
| ChEMBL ID | CHEMBL317256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJIRQQYDFBUVPG-KEDMHLQRSA-N |
| Parent Compound | CHEMBL1183772 |
| Active Moiety | CHEMBL1183772 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
601.8
MW (Da)
2.14
ALogP
8
HBA
2
HBD
157.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 3.0 | nM | 8.52 | Inhibitory activity against human carbonic anhydrase II (CA2) | 10649985 |
| Carbonic anhydrase 4 | Ki | = | 10.0 | nM | 8.0 | Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... | 10649985 |
| Carbonic anhydrase 1 | Ki | = | 13.0 | nM | 7.89 | Inhibitory activity against human carbonic anhydrase I (CA1) | 10649985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10649985 | 10.1021/jm990479+ | ADMET | 7 |
| 10649985 | 10.1021/jm990479+ | Carbonic anhydrase 1 | 1 |
| 10649985 | 10.1021/jm990479+ | Carbonic anhydrase 2 | 1 |
| 10649985 | 10.1021/jm990479+ | Carbonic anhydrase 4 | 1 |
| 10649985 | 10.1021/jm990479+ | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine