Compound Detail
CHEMBL3897289
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CNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4ccccn4)C(=O)O)ccc3[nH]2)n1
Basic Information
| ChEMBL ID | CHEMBL3897289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICBAJJBPHLBVEN-DEOSSOPVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
4.08
ALogP
7
HBA
4
HBD
136.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 10.1 | 9.75 | 0.1 | 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 | = | 0.08 | nM | 10.1 | Inhibition of IKK2 (unknown origin) using pSer36-IkappaB peptide as substrate pr... | - |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 0.4 | nM | 9.4 | Inhibition of IKK2 (unknown origin) using pSer36-IkappaB peptide as substrate pr... | - |
Data from ChEMBL 36 via Core Engine