Compound Detail
CHEMBL3628130
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CC(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL3628130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFLHDGGEJKVLAF-FEMPFSAESA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
824.7
MW (Da)
4.84
ALogP
17
HBA
5
HBD
255.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.58
IC50 2 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.58 | 7.58 | 26.6 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 7.21 | 7.21 | 62.2 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.4 | 6.4 | 399.7 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.22 | 5.95 | 600.0 | 2 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.16 | 5.16 | 6863.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 7 | Ki | = | 26.6 | nM | 7.58 | Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at... | 26498393 |
| Carbonic anhydrase 4 | Ki | = | 62.2 | nM | 7.21 | Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins at... | 26498393 |
| Carbonic anhydrase 12 | Ki | = | 399.7 | nM | 6.4 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins a... | 26498393 |
| Plasmodium falciparum | IC50 | = | 600.0 | nM | 6.22 | Antimalarial activity against multidrug sensitive Plasmodium falciparum HB3 asse... | 26722868 |
| Plasmodium falciparum | IC50 | = | 2100.0 | nM | 5.68 | Antimalarial activity against multidrug resistant Plasmodium falciparum NHP1337 ... | 26722868 |
| Carbonic anhydrase 2 | Ki | = | 6863.3 | nM | 5.16 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins at... | 26498393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26722868 | 10.1021/acs.jnatprod.5b00874 | Plasmodium falciparum | 2 |
| 26722868 | 10.1021/acs.jnatprod.5b00874 | ADMET | 2 |
| 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 |
| 26722868 | 10.1021/acs.jnatprod.5b00874 | Unchecked | 1 |
| 26722868 | 10.1021/acs.jnatprod.5b00874 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine