Compound Detail
CHEMBL381544
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Basic Information
| ChEMBL ID | CHEMBL381544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLMBOLOCASDIAK-UHFFFAOYSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
2.56
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.21
EC50 1 meas. best 5.85
IC50 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase CHEMBL4211 | Ki | 7.21 | 7.21 | 62.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.9 | 6.9 | 127.0 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Bile acid receptor CHEMBL2047 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.88 | 4.88 | 13270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase | Ki | = | 62.0 | nM | 7.21 | Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow... | 16539401 |
| Carbonic anhydrase 2 | Ki | = | 127.0 | nM | 6.9 | Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase... | 16539401 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30... | 28845983 |
| Bile acid receptor | EC50 | = | 1400.0 | nM | 5.85 | Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP af... | 28845983 |
| Carbonic anhydrase 1 | Ki | = | 13270.0 | nM | 4.88 | Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase... | 16539401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17482815 | 10.1016/j.bmcl.2007.04.063 | Unchecked | 2 |
| 28845983 | 10.1021/acs.jmedchem.7b00398 | Bile acid receptor | 2 |
| 16539401 | 10.1021/jm0512600 | Carbonic anhydrase 1 | 1 |
| 16539401 | 10.1021/jm0512600 | Carbonic anhydrase 2 | 1 |
| 16539401 | 10.1021/jm0512600 | Carbonic anhydrase | 1 |
| 16539401 | 10.1021/jm0512600 | Unchecked | 1 |
| 17482815 | 10.1016/j.bmcl.2007.04.063 | Carbonic anhydrase 1 | 1 |
| 17482815 | 10.1016/j.bmcl.2007.04.063 | Carbonic anhydrase 2 | 1 |
| 28845983 | 10.1021/acs.jmedchem.7b00398 | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine