Compound Detail
CHEMBL148660
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Basic Information
| ChEMBL ID | CHEMBL148660 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CICCMHNIYTXWRF-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
199.3
MW (Da)
1.29
ALogP
2
HBA
1
HBD
60.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 4.24
Ki 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Kd | 4.24 | 4.23 | 57800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 16.98 | nM | 7.77 | Binding affinity to human carbonic anhydrase 2 | 21130650 |
| Carbonic anhydrase 2 | Kd | = | 57800.0 | nM | 4.24 | Binding affinity to GST-fused human carbonic anhydrase-2 expressed in Escherichi... | 26700575 |
| Carbonic anhydrase 2 | Kd | = | 60600.0 | nM | 4.22 | Binding affinity to GST-fused human carbonic anhydrase-2 expressed in Escherichi... | 26700575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26700575 | 10.1021/acs.jmedchem.5b01643 | Carbonic anhydrase 2 | 4 |
| 21130650 | 10.1016/j.bmcl.2010.11.050 | Carbonic anhydrase 2 | 2 |
| 10602702 | 10.1021/jm9910728 | Carbonic anhydrase | 1 |
| 15686888 | 10.1016/j.bmcl.2004.12.056 | Carbonic anhydrase 2 | 1 |
| 15686888 | 10.1016/j.bmcl.2004.12.056 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine