Compound Detail
CHEMBL3318175
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CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(Cl)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3318175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUKFOKSFXYYBDV-ABJCFRDYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
693.4
MW (Da)
10.24
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.95 | 5.95 | 1120.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex | IC50 | = | 820.0 | nM | 6.09 | Inhibition of TNFalpha-induced NF-kappaB activation in human A549 cells after 7 ... | 25027934 |
| A549 | IC50 | = | 1120.0 | nM | 5.95 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 25027934 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 1540.0 | nM | 5.81 | Inhibition of phosphorylation of human recombinant Flag-tagged IKKbeta expressed... | 25027934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25027934 | 10.1016/j.bmcl.2014.06.068 | Plasma | 4 |
| 25027934 | 10.1016/j.bmcl.2014.06.068 | ADMET | 4 |
| 25027934 | 10.1016/j.bmcl.2014.06.068 | A549 | 1 |
| 25027934 | 10.1016/j.bmcl.2014.06.068 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 25027934 | 10.1016/j.bmcl.2014.06.068 | Nuclear factor NF-kappa-B complex | 1 |
Data from ChEMBL 36 via Core Engine