Compound Detail
CHEMBL168552
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Basic Information
| ChEMBL ID | CHEMBL168552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDYMYAFSQACTQP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
214.3
MW (Da)
0.94
ALogP
4
HBA
1
HBD
73.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.02 | 7.02 | 95.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 7 | Ki | = | 4.0 | nM | 8.4 | Ki value against human carbonic anhydrase VII | 15686895 |
| Carbonic anhydrase 2 | Ki | = | 30.0 | nM | 7.52 | Ki value against human carbonic anhydrase II | 15686895 |
| Carbonic anhydrase 1 | Ki | = | 95.0 | nM | 7.02 | Ki value against human carbonic anhydrase I | 15686895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6737424 | 10.1021/jm00372a020 | ADMET | 2 |
| 6737424 | 10.1021/jm00372a020 | No relevant target | 2 |
| 6737424 | 10.1021/jm00372a020 | Carbonic anhydrase | 1 |
| 15686895 | 10.1016/j.bmcl.2004.12.052 | Carbonic anhydrase 1 | 1 |
| 15686895 | 10.1016/j.bmcl.2004.12.052 | Carbonic anhydrase 2 | 1 |
| 15686895 | 10.1016/j.bmcl.2004.12.052 | Carbonic anhydrase 7 | 1 |
| 15686895 | 10.1016/j.bmcl.2004.12.052 | Carbonic anhydrase 13 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine