Compound Detail
CHEMBL4171890
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Basic Information
| ChEMBL ID | CHEMBL4171890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJHPDRKAVBDARF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
266.2
MW (Da)
3.01
ALogP
4
HBA
0
HBD
56.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.52 | 7.52 | 29.9 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.06 | 7.06 | 87.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 29.9 | nM | 7.52 | Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing ... | 29197732 |
| Carbonic anhydrase 12 | Ki | = | 87.4 | nM | 7.06 | Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing... | 29197732 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29197732 | 10.1016/j.ejmech.2017.11.061 | Carbonic anhydrase 1 | 1 |
| 29197732 | 10.1016/j.ejmech.2017.11.061 | Carbonic anhydrase 2 | 1 |
| 29197732 | 10.1016/j.ejmech.2017.11.061 | Carbonic anhydrase 9 | 1 |
| 29197732 | 10.1016/j.ejmech.2017.11.061 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine