Compound Detail
CHEMBL1163131
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Basic Information
| ChEMBL ID | CHEMBL1163131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFSWKQLTYZGQPP-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
237.3
MW (Da)
1.08
ALogP
3
HBA
0
HBD
54.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.95
Ki 2 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | IC50 | 4.95 | 4.95 | 11240.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 4.74 | 4.74 | 18180.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.64 | 4.64 | 23100.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.43 | 4.43 | 37300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | IC50 | = | 11240.0 | nM | 4.95 | Inhibition of esterase activity of human carbonic anhydrase 2 by spectrophotomet... | 20554206 |
| Carbonic anhydrase 2 | IC50 | = | 18180.0 | nM | 4.74 | Inhibition of esterase activity of human carbonic anhydrase 1 by spectrophotomet... | 20554206 |
| Carbonic anhydrase 1 | Ki | = | 23100.0 | nM | 4.64 | Inhibition of esterase activity of human carbonic anhydrase 2 by Lineweaver-Burk... | 20554206 |
| Carbonic anhydrase 2 | Ki | = | 37300.0 | nM | 4.43 | Inhibition of esterase activity of human carbonic anhydrase 1 by Lineweaver-Burk... | 20554206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20554206 | 10.1016/j.bmc.2010.04.072 | Carbonic anhydrase 2 | 2 |
| 20554206 | 10.1016/j.bmc.2010.04.072 | Carbonic anhydrase 1 | 2 |
Data from ChEMBL 36 via Core Engine