Compound Detail
CHEMBL69813
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Basic Information
| ChEMBL ID | CHEMBL69813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDXNVSMWRXCNMY-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
316.1
MW (Da)
0.66
ALogP
3
HBA
2
HBD
86.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.47 | 7.47 | 34.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 6.9 | 6.9 | 125.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
| Carbonic anhydrase 3 CHEMBL2885 | Ki | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 29.0 | nM | 7.54 | Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH) | 12747790 |
| Carbonic anhydrase 9 | Ki | = | 34.0 | nM | 7.47 | Inhibition constant determined against catalytic domain of human cloned carbonic... | 12747790 |
| Carbonic anhydrase 4 | Ki | = | 125.0 | nM | 6.9 | Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung mic... | 12747790 |
| Carbonic anhydrase 1 | Ki | = | 3700.0 | nM | 5.43 | Inhibition constant determined against human cloned carbonic anhydrase I | 12747790 |
| Carbonic anhydrase 3 | Ki | = | 19000.0 | nM | 4.72 | Inhibition of human recombinant CA 3 assessed as CO2 hydration by stopped flow k... | 17826101 |
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 |
| 17826101 | 10.1016/j.bmc.2007.08.037 | Carbonic anhydrase 3 | 1 |
Data from ChEMBL 36 via Core Engine