Compound Detail
CHEMBL3633555
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Basic Information
| ChEMBL ID | CHEMBL3633555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGEFUUBEKQFGOS-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
1.72
ALogP
4
HBA
2
HBD
101.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.96 | 8.96 | 1.1 | 2 |
| Carbonic anhydrase CHEMBL6185 | Ki | 7.34 | 7.34 | 45.9 | 1 |
| Carbonic anhydrase CHEMBL5337 | Ki | 6.8 | 6.8 | 157.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.29 | 6.29 | 510.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.25 | 6.25 | 565.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 1.1 | nM | 8.96 | Inhibition of human carbonic anhydrase 9 | 26408817 |
| Carbonic anhydrase 9 | Ki | = | 1.1 | nM | 8.96 | Inhibition of human CA IX preincubated for 15 mins by stopped-flow instrument ba... | 38308950 |
| Carbonic anhydrase | Ki | = | 45.9 | nM | 7.34 | Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expres... | 26951893 |
| Carbonic anhydrase | Ki | = | 157.0 | nM | 6.8 | Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expres... | 26951893 |
| Carbonic anhydrase 1 | Ki | = | 510.0 | nM | 6.29 | Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia co... | 26951893 |
| Carbonic anhydrase 2 | Ki | = | 565.0 | nM | 6.25 | Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia co... | 26951893 |
| Carbonic anhydrase 2 | Ki | = | 565.0 | nM | 6.25 | Inhibition of human CA II preincubated for 15 mins by stopped-flow instrument ba... | 38308950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26951893 | 10.1016/j.bmc.2016.02.036 | Unchecked | 3 |
| 26951893 | 10.1016/j.bmc.2016.02.036 | Carbonic anhydrase | 2 |
| 26408817 | 10.1016/j.ejmech.2015.09.021 | Carbonic anhydrase 9 | 1 |
| 26951893 | 10.1016/j.bmc.2016.02.036 | Carbonic anhydrase 2 | 1 |
| 26951893 | 10.1016/j.bmc.2016.02.036 | Carbonic anhydrase 1 | 1 |
| 38308950 | 10.1016/j.ejmech.2024.116170 | Carbonic anhydrase 2 | 1 |
| 38308950 | 10.1016/j.ejmech.2024.116170 | Carbonic anhydrase 9 | 1 |
| 38308950 | 10.1016/j.ejmech.2024.116170 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine