Compound Detail
CHEMBL2207072
SODIUM ISOTHIOCYANATE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL2207072 |
| Name | SODIUM ISOTHIOCYANATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RROSXLCQOOGZBR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1161685 |
| Active Moiety | CHEMBL1161685 |
1
Targets
21
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
59.1
MW (Da)
0.67
ALogP
2
HBA
1
HBD
23.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 21 meas. best 4.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 4.03 | 4.03 | 93000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 93000.0 | nM | 4.03 | Inhibition of Porphyromonas gingivalis recombinant CA by CO2 hydration assay | 23769640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28754318 | 10.1016/j.bmc.2017.07.033 | Unchecked | 2 |
| 23414801 | 10.1016/j.bmcl.2013.01.087 | Unchecked | 2 |
| 28238511 | 10.1016/j.bmc.2017.02.032 | Unchecked | 2 |
| 24461298 | 10.1016/j.bmcl.2013.12.124 | Unchecked | 2 |
| 24210500 | 10.1016/j.bmcl.2013.10.037 | Unchecked | 1 |
| 28754318 | 10.1016/j.bmc.2017.07.033 | Carbonic anhydrase 2 | 1 |
| 28238511 | 10.1016/j.bmc.2017.02.032 | Carbonic anhydrase 2 | 1 |
| 27480028 | 10.1016/j.bmc.2016.07.034 | Unchecked | 1 |
| 26778292 | 10.1016/j.bmc.2016.01.005 | Unchecked | 1 |
| 24461298 | 10.1016/j.bmcl.2013.12.124 | Carbonic anhydrase 2 | 1 |
| 23072866 | 10.1016/j.bmcl.2012.09.065 | Carbonic anhydrase 2 | 1 |
| 23769640 | 10.1016/j.bmcl.2013.05.063 | Carbonic anhydrase 2 | 1 |
| 23769640 | 10.1016/j.bmcl.2013.05.063 | Carbonic anhydrase | 1 |
| 23769640 | 10.1016/j.bmcl.2013.05.063 | Unchecked | 1 |
| 23414801 | 10.1016/j.bmcl.2013.01.087 | Carbonic anhydrase 2 | 1 |
| 23072866 | 10.1016/j.bmcl.2012.09.065 | Carbonic anhydrase 1 | 1 |
| 23072866 | 10.1016/j.bmcl.2012.09.065 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine