Compound Detail
CHEMBL4561872
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Basic Information
| ChEMBL ID | CHEMBL4561872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRUPOXNRQPFUED-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
302.3
MW (Da)
1.37
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.03 | 8.03 | 9.4 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.14 | 5.14 | 7270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 9.4 | nM | 8.03 | Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped fl... | 27305384 |
| Carbonic anhydrase 9 | Ki | = | 220.0 | nM | 6.66 | Inhibition of human carbonic anhydrase 9 catalytic site preincubated for 15 mins... | 27305384 |
| Carbonic anhydrase 2 | Ki | = | 7270.0 | nM | 5.14 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flo... | 27305384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27305384 | 10.1021/acs.jmedchem.6b00616 | Carbonic anhydrase 1 | 1 |
| 27305384 | 10.1021/acs.jmedchem.6b00616 | Carbonic anhydrase 2 | 1 |
| 27305384 | 10.1021/acs.jmedchem.6b00616 | Carbonic anhydrase 12 | 1 |
| 27305384 | 10.1021/acs.jmedchem.6b00616 | Carbonic anhydrase 9 | 1 |
| 27305384 | 10.1021/acs.jmedchem.6b00616 | Carbonic anhydrase 7 | 1 |
Data from ChEMBL 36 via Core Engine