Compound Detail
CHEMBL74491
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Basic Information
| ChEMBL ID | CHEMBL74491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUNGWWRBVPWOKS-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
366.3
MW (Da)
2.28
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.82 | 8.82 | 1.5 | 2 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.12 | 6.12 | 760.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 1.5 | nM | 8.82 | Inhibitory activity against human carbonic anhydrase II | 15081039 |
| Carbonic anhydrase 2 | Ki | = | 1.5 | nM | 8.82 | In vitro inhibitory activity against human carbonic anhydrase II (hCAII) | 15139757 |
| Carbonic anhydrase 9 | Ki | = | 24.0 | nM | 7.62 | Inhibitory activity against human carbonic anhydrase IX | 15081039 |
| Carbonic anhydrase 4 | Ki | = | 31.0 | nM | 7.51 | In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV) | 15139757 |
| Carbonic anhydrase 1 | Ki | = | 760.0 | nM | 6.12 | Inhibitory activity against human carbonic anhydrase I | 15081039 |
| Carbonic anhydrase 1 | Ki | = | 760.0 | nM | 6.12 | In vitro inhibitory activity against human carbonic anhydrase I (hCAI) | 15139757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139757 | 10.1021/jm031116j | Unchecked | 2 |
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrase 1 | 1 |
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrase 2 | 1 |
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrase 9 | 1 |
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrases; II & IX | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 1 | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 2 | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine