Compound Detail
CHEMBL4450233
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CC(C)[C@H](C(=O)NCc1cc([18F])ccn1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
Basic Information
| ChEMBL ID | CHEMBL4450233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPERHNHZPVSTKP-CPKALHAASA-N |
| Parent Compound | CHEMBL4597108 |
| Active Moiety | CHEMBL4597108 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
1.64
ALogP
7
HBA
2
HBD
132.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL2283 | Kd | 9.3 | 9.3 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Kd | = | 0.5 | nM | 9.3 | Binding affinity to bovine carbonic anhydrase 2 | 31820982 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31820982 | 10.1021/acs.jmedchem.9b01183 | ADMET | 2 |
| 31820982 | 10.1021/acs.jmedchem.9b01183 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine