Compound Detail
CHEMBL207028
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Basic Information
| ChEMBL ID | CHEMBL207028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYRYDYQWWQHRQE-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
1
PK Parameters
16
Publications
0
Known Names
Molecular Properties
218.3
MW (Da)
2.10
ALogP
3
HBA
2
HBD
69.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 5.96 | 5.5167 | 1100.0 | 3 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 4.82 | 4.82 | 15100.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of IKK beta | 16686533 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 3235.94 | nM | 5.49 | Inhibition of human IKKbeta using GST-IkappaBalpha as substrate | 23501112 |
| Cytochrome P450 3A4 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of CYP3A4 | 16686533 |
| Cytochrome P450 1A2 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of CYP1A2 | 16686533 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophot... | 21708416 |
| Tyrosine-protein kinase BTK | IC50 | = | 15100.0 | nM | 4.82 | Inhibition of BTK | 16686533 |
| Cytochrome P450 2C9 | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of CYP2C9 | 16686533 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16686533 | 10.1021/jm0510979 | Unchecked | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 16686533 | 10.1021/jm0510979 | Tyrosine-protein kinase BTK | 1 |
| 16686533 | 10.1021/jm0510979 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 16686533 | 10.1021/jm0510979 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 16686533 | 10.1021/jm0510979 | No relevant target | 1 |
| 16686533 | 10.1021/jm0510979 | Caco-2 | 1 |
| 16686533 | 10.1021/jm0510979 | Liver microsomes | 1 |
| 16686533 | 10.1021/jm0510979 | Cytochrome P450 1A2 | 1 |
| 16686533 | 10.1021/jm0510979 | Cytochrome P450 2C9 | 1 |
| 16686533 | 10.1021/jm0510979 | Cytochrome P450 2C19 | 1 |
| 16686533 | 10.1021/jm0510979 | Cytochrome P450 2D6 | 1 |
| 16686533 | 10.1021/jm0510979 | Cytochrome P450 3A4 | 1 |
| 16686533 | 10.1021/jm0510979 | HeLa | 1 |
| 21708416 | 10.1016/j.ejmech.2011.05.066 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 23501112 | 10.1016/j.ejmech.2013.01.045 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
Data from ChEMBL 36 via Core Engine