Compound Detail
CHEMBL3758522
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Basic Information
| ChEMBL ID | CHEMBL3758522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDQGOKLMXLFHFV-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
216.3
MW (Da)
3.17
ALogP
3
HBA
0
HBD
22.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 7.33 | 7.33 | 47.2 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 4.41 | 4.41 | 38900.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 4.38 | 4.38 | 41600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 4 | Ki | = | 47.2 | nM | 7.33 | Inhibition of recombinant human carbonic anhydrase 4 incubated for 6 hrs prior t... | 31287314 |
| Carbonic anhydrase 12 | Ki | = | 38900.0 | nM | 4.41 | Inhibition of human carbonic anhydrase 12 catalytic domain by Stopped-Flow CO2 H... | 26688270 |
| Carbonic anhydrase 9 | Ki | = | 41600.0 | nM | 4.38 | Inhibition of human carbonic anhydrase 9 catalytic domain by Stopped-Flow CO2 Hy... | 26688270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 1 | 1 |
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 2 | 1 |
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 9 | 1 |
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 12 | 1 |
| 31287314 | 10.1021/acs.jmedchem.9b00845 | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine