Compound Detail
CHEMBL68605
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Basic Information
| ChEMBL ID | CHEMBL68605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMYFNJCFYZLWBO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
332.6
MW (Da)
1.17
ALogP
3
HBA
2
HBD
86.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.21 | 7.21 | 61.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.2 | 7.2 | 63.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 61.0 | nM | 7.21 | Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH) | 12747790 |
| Carbonic anhydrase 9 | Ki | = | 63.0 | nM | 7.2 | Inhibition constant determined against catalytic domain of human cloned carbonic... | 12747790 |
| Carbonic anhydrase 4 | Ki | = | 200.0 | nM | 6.7 | Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung mic... | 12747790 |
| Carbonic anhydrase 1 | Ki | = | 7800.0 | nM | 5.11 | Inhibition constant determined against human cloned carbonic anhydrase I | 12747790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747790 | 10.1021/jm021123s | Carbonic anhydrase 1 | 1 |
| 12747790 | 10.1021/jm021123s | Carbonic anhydrase 2 | 1 |
| 12747790 | 10.1021/jm021123s | Carbonic anhydrase 4 | 1 |
| 12747790 | 10.1021/jm021123s | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine