Compound Detail
CHEMBL3628129
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O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3628129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXXQUJGFZPLXJV-AIBWQOBZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
740.7
MW (Da)
3.70
ALogP
15
HBA
7
HBD
242.9
PSA (Ų)
0.08
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 6.46 | 6.46 | 344.2 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.39 | 6.39 | 408.9 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.06 | 5.06 | 8790.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 7 | Ki | = | 4.7 | nM | 8.33 | Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at... | 26498393 |
| Carbonic anhydrase 4 | Ki | = | 344.2 | nM | 6.46 | Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins at... | 26498393 |
| Carbonic anhydrase 12 | Ki | = | 408.9 | nM | 6.39 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins a... | 26498393 |
| Carbonic anhydrase 2 | Ki | = | 8790.2 | nM | 5.06 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins at... | 26498393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26498393 | 10.1016/j.bmc.2015.10.018 | Carbonic anhydrase 1 | 1 |
| 26498393 | 10.1016/j.bmc.2015.10.018 | Carbonic anhydrase 2 | 1 |
| 26498393 | 10.1016/j.bmc.2015.10.018 | Carbonic anhydrase 4 | 1 |
| 26498393 | 10.1016/j.bmc.2015.10.018 | Carbonic anhydrase 7 | 1 |
| 26498393 | 10.1016/j.bmc.2015.10.018 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine