Compound Detail
CHEMBL283121
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Basic Information
| ChEMBL ID | CHEMBL283121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLGCEUZOXJETEV-UHFFFAOYSA-N |
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
252.1
MW (Da)
1.03
ALogP
3
HBA
1
HBD
69.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.82
IC50 2 meas.
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 1 CHEMBL261 | Ki | 8.14 | 8.14 | 7.3 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Carbonic anhydrase 2 CHEMBL1697676 | Ki | 6.46 | 6.46 | 345.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.43 | 6.43 | 374.0 | 1 |
| Carbonic anhydrase CHEMBL5337 | Ki | 6.15 | 6.15 | 715.0 | 1 |
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 | Inhibition of human carbonic anhydrase II | 12747791 |
| Carbonic anhydrase 2 | Ki | = | 1.5 | nM | 8.82 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 1... | 22424239 |
| Carbonic anhydrase 1 | Ki | = | 7.3 | nM | 8.14 | Inhibition of human recombinant carbonic anhydrase I | 12747791 |
| Carbonic anhydrase 9 | Ki | = | 19.0 | nM | 7.72 | Inhibitory concentration against catalytic domain of human cloned carbonic anhyd... | 12747791 |
| Carbonic anhydrase 2 | Ki | = | 345.0 | nM | 6.46 | Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins measured for... | 22424239 |
| Unchecked | Ki | = | 374.0 | nM | 6.43 | Inhibition of GST-tagged Malassezia globosa ATCC 96807/CBS 7966 MG-CA expressed ... | 22424239 |
| Carbonic anhydrase | Ki | = | 715.0 | nM | 6.15 | Inhibition of Candida albicans CaNce103 preincubated for 15 mins measured for 10... | 22424239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11965370 | 10.1016/s0960-894x(02)00137-3 | Steryl-sulfatase | 2 |
| 11294387 | 10.1016/s0960-894x(01)00087-7 | Steryl-sulfatase | 2 |
| 22424239 | 10.1021/jm300203r | Carbonic anhydrase 2 | 2 |
| 11294387 | 10.1016/s0960-894x(01)00087-7 | No relevant target | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 1 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 2 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 9 | 1 |
| 22424239 | 10.1021/jm300203r | Carbonic anhydrase | 1 |
| 22424239 | 10.1021/jm300203r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine