Compound Detail
CHEMBL4787790
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C[C@@H]1CN(c2ncc(-c3ccc4c(c3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)CO
Basic Information
| ChEMBL ID | CHEMBL4787790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTHCNWXORDNTOR-GOSISDBHSA-N |
2
Targets
3
Activities
2
Assay Types
11
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
2.42
ALogP
9
HBA
1
HBD
126.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.92
Kd 1 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor necrosis factor CHEMBL1825 | Kd | 8.14 | 8.14 | 7.3 | 1 |
| Tumor necrosis factor CHEMBL4984 | IC50 | 6.92 | 6.92 | 119.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 6.79 | 6.79 | 163.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 124.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 62.7 | ng.hr.mL-1 | Mus musculus |
| CL | 146.17 | mL.min-1.kg-1 | Mus musculus |
| CL | 955.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 32.64 | nM | Mus musculus |
| F | 50.8 | % | Mus musculus |
| Fu | 0.137 | - | Not specified |
| T1/2 | 62.3 | hr | Homo sapiens |
| T1/2 | 1.4 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumor necrosis factor | Kd | = | 7.3 | nM | 8.14 | Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expr... | 33378180 |
| Tumor necrosis factor | IC50 | = | 119.0 | nM | 6.92 | Inhibition of TNFalpha in mouse L929 cells exposed to compound incubated for 1 h... | 33378180 |
| Tumor necrosis factor | IC50 | = | 163.0 | nM | 6.79 | Inhibition of probe-5 binding to human TNFalpha (77 to 233 residues) at 1 nM by ... | 33378180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33378180 | 10.1021/acs.jmedchem.0c01280 | ADMET | 12 |
| 33378180 | 10.1021/acs.jmedchem.0c01280 | Tumor necrosis factor | 6 |
| 33378180 | 10.1021/acs.jmedchem.0c01280 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine