Compound Detail
CHEMBL4527184
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C[C@H]1[C@H](C)CC[C@]2(C(=O)NCc3cn(-c4ccccc4F)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL4527184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGMRVIIJVDJHSH-RMWWRFRYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
662.9
MW (Da)
5.98
ALogP
7
HBA
4
HBD
120.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.85
Kd 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.085 | 140.0 | 2 |
| Unchecked CHEMBL612545 | Kd | 6.44 | 6.44 | 360.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.57 | 5.57 | 2670.0 | 1 |
| T-24 CHEMBL614774 | IC50 | 5.4 | 5.4 | 3960.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.35 | 5.35 | 4460.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.28 | 5.28 | 5240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 140.0 | nM | 6.85 | Inhibition of NFkappaB (unknown origin) expressed in human A549 cells co-transfe... | 31057738 |
| Unchecked | Kd | = | 360.0 | nM | 6.44 | Binding affinity to human recombinant NFkappaB by SPR assay | 31057738 |
| A549 | IC50 | = | 2670.0 | nM | 5.57 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 31057738 |
| T-24 | IC50 | = | 3960.0 | nM | 5.4 | Cytotoxicity against human T24 cells after 48 hrs by MTT assay | 31057738 |
| NCI-H460 | IC50 | = | 4460.0 | nM | 5.35 | Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay | 31057738 |
| Unchecked | IC50 | = | 4840.0 | nM | 5.32 | Cytotoxicity against human NCI-H460/DOX cells after 48 hrs by MTT assay | 31057738 |
| HepG2 | IC50 | = | 5240.0 | nM | 5.28 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 31057738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31057738 | 10.1039/C8MD00620B | A549 | 21 |
| 31057738 | 10.1039/C8MD00620B | Unchecked | 9 |
| 31057738 | 10.1039/C8MD00620B | Inhibitor of nuclear factor kappa-B kinase subunit beta | 3 |
| 31057738 | 10.1039/C8MD00620B | HepG2 | 1 |
| 31057738 | 10.1039/C8MD00620B | T-24 | 1 |
| 31057738 | 10.1039/C8MD00620B | NCI-H460 | 1 |
| 31057738 | 10.1039/C8MD00620B | L02 | 1 |
Data from ChEMBL 36 via Core Engine