Compound Detail
CHEMBL2371067
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NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2371067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEXYVORXTPKCDQ-KRWDZBQOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
554.0
MW (Da)
-1.24
ALogP
7
HBA
6
HBD
213.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Kd | 7.02 | 7.01 | 96.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Kd | = | 96.0 | nM | 7.02 | Dissociation constant against human carbonic anhydrase II at 37 degree Centigrad... | - |
| Carbonic anhydrase 2 | Kd | = | 99.0 | nM | 7.0 | Dissociation constant against human carbonic anhydrase II at 37 degree Centigrad... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00069-8 | Carbonic anhydrase 2 | 4 |
Data from ChEMBL 36 via Core Engine