Compound Detail
CHEMBL2023719
DIISOBUTYLCARBODITHIOIC ACID SODIUM SALT Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL2023719 |
| Name | DIISOBUTYLCARBODITHIOIC ACID SODIUM SALT |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUAIJFLWVIJYQA-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2027871 |
| Active Moiety | CHEMBL2027871 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
205.4
MW (Da)
2.82
ALogP
1
HBA
1
HBD
3.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2, isoform A CHEMBL2331045 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 9.02 | 9.02 | 0.9 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Carbonic anhydrase 1 CHEMBL2331046 | Ki | 7.7 | 7.7 | 20.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2, isoform A | Ki | = | 0.9 | nM | 9.05 | Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed... | 22989910 |
| Carbonic anhydrase 2 | Ki | = | 0.95 | nM | 9.02 | Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration ... | 22276570 |
| Carbonic anhydrase 1 | Ki | = | 0.97 | nM | 9.01 | Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration ... | 22276570 |
| Carbonic anhydrase 12 | Ki | = | 0.99 | nM | 9.0 | Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration... | 22276570 |
| Carbonic anhydrase 9 | Ki | = | 4.5 | nM | 8.35 | Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration ... | 22276570 |
| Carbonic anhydrase 1 | Ki | = | 20.2 | nM | 7.7 | Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed... | 22989910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22276570 | 10.1021/jm300031j | Carbonic anhydrase 1 | 1 |
| 22276570 | 10.1021/jm300031j | Carbonic anhydrase 2 | 1 |
| 22276570 | 10.1021/jm300031j | Carbonic anhydrase 9 | 1 |
| 22276570 | 10.1021/jm300031j | Carbonic anhydrase 12 | 1 |
| 22989910 | 10.1016/j.bmc.2012.08.046 | Carbonic anhydrase 2, isoform A | 1 |
| 22989910 | 10.1016/j.bmc.2012.08.046 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine