Compound Detail
CHEMBL3949606
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CNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4ccccn4)C(=O)OC)ccc3[nH]2)n1
Basic Information
| ChEMBL ID | CHEMBL3949606 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHWJZFUTTXRWPE-VWLOTQADSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
4.17
ALogP
8
HBA
3
HBD
125.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.78 | 7.1 | 16.8 | 2 |
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 | = | 16.8 | nM | 7.78 | Inhibition of IKK2 (unknown origin) using pSer36-IkappaB peptide as substrate pr... | - |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 378.0 | nM | 6.42 | Inhibition of IKK2 (unknown origin) using pSer36-IkappaB peptide as substrate pr... | - |
Data from ChEMBL 36 via Core Engine