Compound Detail
CHEMBL331527
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Basic Information
| ChEMBL ID | CHEMBL331527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWIVJEDAPLKYBT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
-2.00
ALogP
10
HBA
5
HBD
216.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 2.0 | nM | 8.7 | Inhibitory activity against human recombinant carbonic anhydrase II (CA2) | 10479300 |
| Carbonic anhydrase 4 | Ki | = | 6.0 | nM | 8.22 | Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... | 10479300 |
| Carbonic anhydrase 1 | Ki | = | 13.0 | nM | 7.89 | Inhibitory activity against human recombinant carbonic anhydrase I (CA1) | 10479300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479300 | 10.1021/jm9901879 | Oryctolagus cuniculus | 8 |
| 10479300 | 10.1021/jm9901879 | No relevant target | 2 |
| 10479300 | 10.1021/jm9901879 | ADMET | 2 |
| 10479300 | 10.1021/jm9901879 | Carbonic anhydrase 1 | 1 |
| 10479300 | 10.1021/jm9901879 | Carbonic anhydrase 2 | 1 |
| 10479300 | 10.1021/jm9901879 | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine