Compound Detail
CHEMBL374721
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL374721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOEHUXLJSHGXHN-SSTWWWIQSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
2.85
ALogP
5
HBA
2
HBD
98.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.28
Ki 2 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 6.28 | 6.28 | 526.0 | 2 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.93 | 5.93 | 1180.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.99 | 4.99 | 10330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | IC50 | = | 526.0 | nM | 6.28 | Inhibition of human CA2 | 17181151 |
| Carbonic anhydrase 2 | IC50 | = | 526.0 | nM | 6.28 | Inhibition of human carbonic anhydrase 2 | 18260615 |
| Carbonic anhydrase 9 | Ki | = | 1180.0 | nM | 5.93 | Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia col... | 30721041 |
| Carbonic anhydrase 2 | Ki | = | 10330.0 | nM | 4.99 | Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydratio... | 30721041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17181151 | 10.1021/jm060705x | MCF7 | 1 |
| 17181151 | 10.1021/jm060705x | HOP-62 | 1 |
| 17181151 | 10.1021/jm060705x | HCT-116 | 1 |
| 17181151 | 10.1021/jm060705x | UACC-62 | 1 |
| 17181151 | 10.1021/jm060705x | OVCAR-3 | 1 |
| 17181151 | 10.1021/jm060705x | SN12C | 1 |
| 17181151 | 10.1021/jm060705x | DU-145 | 1 |
| 17181151 | 10.1021/jm060705x | MDA-MB-435 | 1 |
| 17181151 | 10.1021/jm060705x | SF-539 | 1 |
| 17181151 | 10.1021/jm060705x | Carbonic anhydrase 2 | 1 |
| 18260615 | 10.1021/jm701319c | Carbonic anhydrase 2 | 1 |
| 30721041 | 10.1021/acs.jmedchem.8b01990 | Carbonic anhydrase 2 | 1 |
| 30721041 | 10.1021/acs.jmedchem.8b01990 | Carbonic anhydrase 9 | 1 |
| 30721041 | 10.1021/acs.jmedchem.8b01990 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine