Compound Detail
CHEMBL4878039
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Basic Information
| ChEMBL ID | CHEMBL4878039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBWZIBATIOSFOY-FQEVSTJZSA-N |
3
Targets
5
Activities
3
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
438.4
MW (Da)
2.26
ALogP
6
HBA
3
HBD
121.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.12
EC50 1 meas. best 6.41
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carboxypeptidase B2 CHEMBL3419 | Ki | 9.12 | 9.12 | 0.8 | 1 |
| Carboxypeptidase B2 CHEMBL3419 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Carboxypeptidase B2 CHEMBL4879512 | EC50 | 6.41 | 6.41 | 389.0 | 1 |
| Carboxypeptidase B CHEMBL2552 | Ki | 5.28 | 5.28 | 5300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1701.15 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.54 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.84 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.93 | - | Mus musculus |
| Fu | 0.89 | - | Rattus norvegicus |
| Fu | 0.95 | - | Homo sapiens |
| T1/2 | 0.47 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carboxypeptidase B2 | Ki | = | 0.75 | nM | 9.12 | Inhibition of recombinant human activated TAFI incubated for 45 mins using hippu... | 33764059 |
| Carboxypeptidase B2 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of recombinant human activated TAFI incubated for 45 mins using hippu... | 33764059 |
| Carboxypeptidase B2 | EC50 | = | 389.0 | nM | 6.41 | Inhibition of TAFI in Sprague-Dawley rat blood TAFI incubated for 2 mins using h... | 33764059 |
| Carboxypeptidase B | Ki | = | 5300.0 | nM | 5.28 | Inhibition of recombinant human pancreatic CPB incubated for 25 mins using hippu... | 33764059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33764059 | 10.1021/acs.jmedchem.0c02072 | ADMET | 16 |
| 33764059 | 10.1021/acs.jmedchem.0c02072 | Carboxypeptidase B2 | 5 |
| 33764059 | 10.1021/acs.jmedchem.0c02072 | Unchecked | 2 |
| 33764059 | 10.1021/acs.jmedchem.0c02072 | Carboxypeptidase B | 1 |
| 33764059 | 10.1021/acs.jmedchem.0c02072 | Carboxypeptidase N catalytic chain | 1 |
Data from ChEMBL 36 via Core Engine