Compound Detail
CHEMBL1628004
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C[C@]12CC[C@@H]3c4ccc(C(F)(F)S(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
Basic Information
| ChEMBL ID | CHEMBL1628004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGICPVYDWUKRBZ-CBZIJGRNSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
383.5
MW (Da)
3.45
ALogP
3
HBA
1
HBD
77.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.02 | 7.02 | 96.0 | 1 |
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | Ki | 6.89 | 6.89 | 129.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.17 | 6.17 | 670.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.76 | 5.76 | 1725.0 | 1 |
| Steryl-sulfatase CHEMBL3559 | Ki | 4.55 | 4.3967 | 28000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Ki | = | 96.0 | nM | 7.02 | Inhibition of recombinant human cytosolic isozyme CA I | 16203142 |
| Carbonic anhydrase 5A, mitochondrial | Ki | = | 129.0 | nM | 6.89 | Inhibition of recombinant human mitochondrial isozyme CA VA | 16203142 |
| Carbonic anhydrase 2 | Ki | = | 670.0 | nM | 6.17 | Inhibition of recombinant human cytosolic isozyme CA II | 16203142 |
| Carbonic anhydrase 9 | Ki | = | 1725.0 | nM | 5.76 | Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX | 16203142 |
| Steryl-sulfatase | Ki | = | 28000.0 | nM | 4.55 | Inhibition of steroid sulfatase (unknown origin) at pH 8.8 | 29400967 |
| Steryl-sulfatase | Ki | = | 28000.0 | nM | 4.55 | Inhibition of sulfatase (unknown origin) | 31129450 |
| Steryl-sulfatase | Ki | = | 82000.0 | nM | 4.09 | Inhibition of steroid sulfatase (unknown origin) at pH 7 | 29400967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29400967 | 10.1021/acs.jmedchem.7b01788 | Steryl-sulfatase | 2 |
| 16203142 | 10.1016/j.bmcl.2005.08.102 | Carbonic anhydrase 1 | 1 |
| 16203142 | 10.1016/j.bmcl.2005.08.102 | Carbonic anhydrase 2 | 1 |
| 16203142 | 10.1016/j.bmcl.2005.08.102 | Carbonic anhydrase 5A, mitochondrial | 1 |
| 16203142 | 10.1016/j.bmcl.2005.08.102 | Carbonic anhydrase 9 | 1 |
| 31129450 | 10.1016/j.ejmech.2019.05.023 | Steryl-sulfatase | 1 |
Data from ChEMBL 36 via Core Engine