Compound Detail
CHEMBL603140
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CN1CCN(c2ncccc2C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)CC1
Basic Information
| ChEMBL ID | CHEMBL603140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEPDBYUBFMZPNU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
2.86
ALogP
9
HBA
2
HBD
127.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 4.76 | 4.76 | 17300.0 | 1 |
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 | = | 17300.0 | nM | 4.76 | Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to bioti... | 19914076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19914076 | 10.1016/j.bmc.2009.10.040 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
Data from ChEMBL 36 via Core Engine