Compound Detail
CHEMBL2023726
SODIUM BENZYL(METHYL)CARBAMODITHIOATE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL2023726 |
| Name | SODIUM BENZYL(METHYL)CARBAMODITHIOATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGUOGNQJDGNDNV-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2010499 |
| Active Moiety | CHEMBL2010499 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
197.3
MW (Da)
2.33
ALogP
1
HBA
1
HBD
3.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Carbonic anhydrase 2, isoform A CHEMBL2331045 | Ki | 7.91 | 7.91 | 12.4 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.59 | 7.59 | 25.4 | 1 |
| Carbonic anhydrase 1 CHEMBL2331046 | Ki | 7.3 | 7.3 | 50.2 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.28 | 7.28 | 53.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.16 | 7.16 | 69.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 3.0 | nM | 8.52 | Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration... | 22276570 |
| Carbonic anhydrase 2, isoform A | Ki | = | 12.4 | nM | 7.91 | Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed... | 22989910 |
| Carbonic anhydrase 2 | Ki | = | 25.4 | nM | 7.59 | Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration ... | 22276570 |
| Carbonic anhydrase 1 | Ki | = | 50.2 | nM | 7.3 | Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed... | 22989910 |
| Carbonic anhydrase 9 | Ki | = | 53.0 | nM | 7.28 | Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration ... | 22276570 |
| Carbonic anhydrase 1 | Ki | = | 69.9 | nM | 7.16 | Inhibition of human CA1 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