Compound Detail
CHEMBL3764998
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CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(Br)cc5)cc4)SC3=S)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3764998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTUVLTBJIMTVBQ-HFTWOUSFSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
624.6
MW (Da)
6.66
ALogP
7
HBA
0
HBD
45.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 6.02 | 6.02 | 960.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL6012 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.625 | 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 | = | 960.0 | nM | 6.02 | Inhibition of IKKbeta (unknown origin) by TR-FRET assay | 26826731 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of IKKbeta in primary type-2 collagen immunized mouse splenocytes ass... | 26826731 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 4 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | Plasma | 1 |
| 26826731 | 10.1016/j.bmcl.2016.01.065 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine