Compound Detail
CHEMBL390035
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
CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)NCCc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@@H]23)O1
Basic Information
| ChEMBL ID | CHEMBL390035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLBNWGYCFZRBTF-VWXURSGXSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
0.74
ALogP
8
HBA
3
HBD
130.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 6.07 | 6.07 | 850.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 5.63 | 5.63 | 2350.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.97 | 4.97 | 10700.0 | 1 |
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | Ki | 4.4 | 4.4 | 39800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 10.0 | nM | 8.0 | Inhibition of human recombinant CA2 after 15 mins by CO2 hydration stopped flow ... | 17376683 |
| Carbonic anhydrase 9 | Ki | = | 10.0 | nM | 8.0 | Inhibition of human recombinant CA9 after 15 mins by CO2 hydration stopped flow ... | 17376683 |
| Carbonic anhydrase 7 | Ki | = | 24.0 | nM | 7.62 | Inhibition of human recombinant CA7 after 15 mins by CO2 hydration stopped flow ... | 17376683 |
| Carbonic anhydrase 4 | Ki | = | 850.0 | nM | 6.07 | Inhibition of human recombinant CA4 after 15 mins by CO2 hydration stopped flow ... | 17376683 |
| Carbonic anhydrase 14 | Ki | = | 2350.0 | nM | 5.63 | Inhibition of human recombinant CA14 after 15 mins by CO2 hydration stopped flow... | 17376683 |
| Carbonic anhydrase 1 | Ki | = | 10700.0 | nM | 4.97 | Inhibition of human recombinant CA1 after 15 mins by CO2 hydration stopped flow ... | 17376683 |
| Carbonic anhydrase 5A, mitochondrial | Ki | = | 39800.0 | nM | 4.4 | Inhibition of human recombinant CA5A after 15 mins by CO2 hydration stopped flow... | 17376683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Carbonic anhydrase 1 | 1 |
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Carbonic anhydrase 2 | 1 |
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Carbonic anhydrase 4 | 1 |
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Carbonic anhydrase 5A, mitochondrial | 1 |
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Carbonic anhydrase 7 | 1 |
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Carbonic anhydrase 9 | 1 |
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Carbonic anhydrase 14 | 1 |
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine