Compound Detail
CHEMBL447810
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Basic Information
| ChEMBL ID | CHEMBL447810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQBLBIVMAAUENI-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
228.1
MW (Da)
0.91
ALogP
6
HBA
2
HBD
143.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.55
Ki 2 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.26 | 5.26 | 5450.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | IC50 | 5.12 | 5.12 | 7640.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.83 | 4.83 | 14850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry | 18819808 |
| Carbonic anhydrase 2 | Ki | = | 5450.0 | nM | 5.26 | Inhibition of human carbonic anhydrase 2 esterase activity by non-competitive Li... | 18819808 |
| Carbonic anhydrase 1 | IC50 | = | 7640.0 | nM | 5.12 | Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry | 18819808 |
| Carbonic anhydrase 1 | Ki | = | 14850.0 | nM | 4.83 | Inhibition of human carbonic anhydrase 1 esterase activity by noncompetitive Lin... | 18819808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18819808 | 10.1016/j.bmc.2008.09.028 | Carbonic anhydrase 1 | 2 |
| 18819808 | 10.1016/j.bmc.2008.09.028 | Carbonic anhydrase 2 | 2 |
Data from ChEMBL 36 via Core Engine