Compound Detail
CHEMBL94551
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Basic Information
| ChEMBL ID | CHEMBL94551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOIZYBDPHGXTNL-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
381.3
MW (Da)
2.67
ALogP
3
HBA
3
HBD
101.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.52 | 7.05 | 30.0 | 2 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.04 | 7.04 | 90.2 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.79 | 6.79 | 162.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.5 | 6.125 | 318.0 | 2 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 30.0 | nM | 7.52 | In vitro inhibitory activity against human carbonic anhydrase II (hCAII) | 15139757 |
| Carbonic anhydrase 12 | Ki | = | 90.2 | nM | 7.04 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins p... | 28347633 |
| Carbonic anhydrase 9 | Ki | = | 162.0 | nM | 6.79 | Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins pr... | 28347633 |
| Carbonic anhydrase 2 | Ki | = | 263.0 | nM | 6.58 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins pr... | 28347633 |
| Carbonic anhydrase 1 | Ki | = | 318.0 | nM | 6.5 | Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins pr... | 28347633 |
| Carbonic anhydrase 4 | Ki | = | 430.0 | nM | 6.37 | In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV) | 15139757 |
| Carbonic anhydrase 1 | Ki | = | 1800.0 | nM | 5.75 | In vitro inhibitory activity against human carbonic anhydrase I (hCAI) | 15139757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 1 | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 2 | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 4 | 1 |
| 28347633 | 10.1016/j.bmc.2017.03.027 | Carbonic anhydrase 2 | 1 |
| 28347633 | 10.1016/j.bmc.2017.03.027 | Carbonic anhydrase 9 | 1 |
| 28347633 | 10.1016/j.bmc.2017.03.027 | Carbonic anhydrase 12 | 1 |
| 28347633 | 10.1016/j.bmc.2017.03.027 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine