Compound Detail
CHEMBL168526
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Basic Information
| ChEMBL ID | CHEMBL168526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYKLNLIUTCAYCR-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
186.2
MW (Da)
-0.02
ALogP
2
HBA
2
HBD
72.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.92 | 6.915 | 120.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.89 | 6.885 | 130.0 | 2 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 6.08 | 6.08 | 840.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.03 | 6.03 | 940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 120.0 | nM | 6.92 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... | 23266178 |
| Carbonic anhydrase 2 | Ki | = | 123.0 | nM | 6.91 | Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II... | 12617903 |
| Carbonic anhydrase 1 | Ki | = | 130.0 | nM | 6.89 | Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati... | 23266178 |
| Carbonic anhydrase 1 | Ki | = | 133.0 | nM | 6.88 | Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I),... | 12617903 |
| Carbonic anhydrase 7 | Ki | = | 300.0 | nM | 6.52 | Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati... | 23266178 |
| Carbonic anhydrase 14 | Ki | = | 840.0 | nM | 6.08 | Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydrat... | 23266178 |
| Carbonic anhydrase 12 | Ki | = | 940.0 | nM | 6.03 | Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... | 23266178 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17544673 | 10.1016/j.bmc.2007.05.024 | Mus musculus | 21 |
| 19388676 | 10.1021/jm801432r | Mus musculus | 4 |
| 20889239 | 10.1016/j.ejmech.2010.09.034 | Triosephosphate isomerase, glycosomal | 2 |
| 12617903 | 10.1016/s0960-894x(03)00028-3 | Carbonic anhydrase 1 | 1 |
| 12617903 | 10.1016/s0960-894x(03)00028-3 | Carbonic anhydrase 2 | 1 |
| 20889239 | 10.1016/j.ejmech.2010.09.034 | Trypanosoma cruzi | 1 |
| 20889239 | 10.1016/j.ejmech.2010.09.034 | Unchecked | 1 |
| 23266178 | 10.1016/j.bmc.2012.10.048 | Carbonic anhydrase 14 | 1 |
| 23266178 | 10.1016/j.bmc.2012.10.048 | Carbonic anhydrase 12 | 1 |
| 23266178 | 10.1016/j.bmc.2012.10.048 | Carbonic anhydrase 7 | 1 |
| 23266178 | 10.1016/j.bmc.2012.10.048 | Carbonic anhydrase 2 | 1 |
| 23266178 | 10.1016/j.bmc.2012.10.048 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine