Compound Detail
CHEMBL5171411
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Cc1ccc([C@@H]2[C@H]3C=C(C=O)[C@@H](c4ccc(C)cc4)[C@H]([N+](=O)[O-])[C@@H]3C[C@]23C(=O)N(C)c2ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL5171411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTNBHZDGDVWLOZ-OVRIQYAISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
5.51
ALogP
4
HBA
0
HBD
80.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NF-kappa-B essential modulator CHEMBL4967 | Kd | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NF-kappa-B essential modulator | Kd | = | 190.0 | nM | 6.72 | Binding affinity to full-length human NEMO (1 to 419 residues) assessed as disso... | 33381970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33381970 | 10.1021/acs.jmedchem.0c01473 | NF-kappa-B essential modulator | 1 |
Data from ChEMBL 36 via Core Engine