Compound Detail
CHEMBL1662
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CC(C)(C)c1cc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
Basic Information
| ChEMBL ID | CHEMBL1662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSOYMOAPJZYXTB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
410.6
MW (Da)
7.95
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.54 | 6.54 | 290.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.43 | 4.43 | 37500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 290.0 | nM | 6.54 | Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetat... | 19231207 |
| Carbonic anhydrase 1 | Ki | = | 37500.0 | nM | 4.43 | Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetat... | 19231207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19231207 | 10.1016/j.bmc.2009.01.067 | Carbonic anhydrase 1 | 1 |
| 19231207 | 10.1016/j.bmc.2009.01.067 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine