Compound Detail
CHEMBL2023721
DIBUTYLCARBAMODITHIOATE SODIUM SALT Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL2023721 |
| Name | DIBUTYLCARBAMODITHIOATE SODIUM SALT |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUMLQUKVJARKRN-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2027996 |
| Active Moiety | CHEMBL2027996 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
205.4
MW (Da)
3.10
ALogP
1
HBA
1
HBD
3.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2, isoform A CHEMBL2331045 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Carbonic anhydrase 1 CHEMBL2331046 | Ki | 7.77 | 7.77 | 17.1 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.37 | 7.37 | 43.1 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.3 | 7.3 | 50.3 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.29 | 7.29 | 50.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2, isoform A | Ki | = | 0.5 | nM | 9.3 | Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed... | 22989910 |
| Carbonic anhydrase 12 | Ki | = | 5.8 | nM | 8.24 | Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration... | 22276570 |
| Carbonic anhydrase 1 | Ki | = | 17.1 | nM | 7.77 | Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed... | 22989910 |
| Carbonic anhydrase 1 | Ki | = | 43.1 | nM | 7.37 | Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration ... | 22276570 |
| Carbonic anhydrase 9 | Ki | = | 50.3 | nM | 7.3 | Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration ... | 22276570 |
| Carbonic anhydrase 2 | Ki | = | 50.9 | nM | 7.29 | Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration ... | 22276570 |
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