Compound Detail
CHEMBL166686
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Basic Information
| ChEMBL ID | CHEMBL166686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNUOARQRACPGBC-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
251.1
MW (Da)
1.06
ALogP
2
HBA
2
HBD
72.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.68 | 7.66 | 21.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Carbonic anhydrase 2 CHEMBL1697676 | Ki | 6.39 | 6.39 | 410.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.38 | 6.38 | 413.0 | 1 |
| Carbonic anhydrase CHEMBL5337 | Ki | 6.12 | 6.12 | 763.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 21.0 | nM | 7.68 | Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II... | 12617903 |
| Carbonic anhydrase 1 | Ki | = | 23.0 | nM | 7.64 | Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I),... | 12617903 |
| Carbonic anhydrase 2 | Ki | = | 23.0 | nM | 7.64 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 1... | 22424239 |
| Carbonic anhydrase 2 | Ki | = | 410.0 | nM | 6.39 | Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins measured for... | 22424239 |
| Unchecked | Ki | = | 413.0 | nM | 6.38 | Inhibition of GST-tagged Malassezia globosa ATCC 96807/CBS 7966 MG-CA expressed ... | 22424239 |
| Carbonic anhydrase | Ki | = | 763.0 | nM | 6.12 | Inhibition of Candida albicans CaNce103 preincubated for 15 mins measured for 10... | 22424239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22424239 | 10.1021/jm300203r | Carbonic anhydrase 2 | 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 |
| 22424239 | 10.1021/jm300203r | Carbonic anhydrase | 1 |
| 22424239 | 10.1021/jm300203r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine