Compound Detail
CHEMBL4532693
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Basic Information
| ChEMBL ID | CHEMBL4532693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJSNUMIOITZHKE-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
336.8
MW (Da)
2.02
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.41
IC50 1 meas. best 4.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.41 | 7.41 | 38.7 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.17 | 7.17 | 67.9 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.03 | 7.03 | 94.5 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.23 | 6.23 | 589.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.12 | 6.12 | 763.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | IC50 | 4.36 | 4.36 | 44100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 38.7 | nM | 7.41 | Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped fl... | 27305384 |
| Carbonic anhydrase 9 | Ki | = | 67.9 | nM | 7.17 | Inhibition of human carbonic anhydrase 9 catalytic site preincubated for 15 mins... | 27305384 |
| Carbonic anhydrase 7 | Ki | = | 94.5 | nM | 7.03 | Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped flo... | 27305384 |
| Carbonic anhydrase 2 | Ki | = | 589.0 | nM | 6.23 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flo... | 27305384 |
| Carbonic anhydrase 1 | Ki | = | 763.0 | nM | 6.12 | Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flo... | 27305384 |
| Carbonic anhydrase 9 | IC50 | = | 44100.0 | nM | 4.36 | Inhibition of carbonic anhydrase 9 in human HT-29 cells assessed as reduction in... | 27305384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27305384 | 10.1021/acs.jmedchem.6b00616 | Carbonic anhydrase 9 | 14 |
| 27305384 | 10.1021/acs.jmedchem.6b00616 | ADMET | 2 |
| 27305384 | 10.1021/acs.jmedchem.6b00616 | Carbonic anhydrase 1 | 1 |
| 27305384 | 10.1021/acs.jmedchem.6b00616 | Carbonic anhydrase 2 | 1 |
| 27305384 | 10.1021/acs.jmedchem.6b00616 | Carbonic anhydrase 7 | 1 |
| 27305384 | 10.1021/acs.jmedchem.6b00616 | Carbonic anhydrase 12 | 1 |
| 27305384 | 10.1021/acs.jmedchem.6b00616 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine