Compound Detail
CHEMBL417287
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Basic Information
| ChEMBL ID | CHEMBL417287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYMSPQZKBVKSAH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
249.3
MW (Da)
1.94
ALogP
3
HBA
1
HBD
69.4
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.02 | 7.02 | 95.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.95 | 6.95 | 113.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 50.0 | nM | 7.3 | Inhibitory concentration against catalytic domain of human cloned carbonic anhyd... | 12747791 |
| Carbonic anhydrase 2 | Ki | = | 95.0 | nM | 7.02 | Inhibition of human carbonic anhydrase II | 12747791 |
| Carbonic anhydrase 1 | Ki | = | 113.0 | nM | 6.95 | Inhibition of human recombinant carbonic anhydrase I | 12747791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11992773 | 10.1016/s0960-894x(02)00170-1 | Steryl-sulfatase | 2 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 1 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 2 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 9 | 1 |
| 11992773 | 10.1016/s0960-894x(02)00170-1 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine