Compound Detail
CHEMBL4553112
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CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCc5cn(-c6cccc(F)c6)nn5)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4553112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USDORSCHCAMQEQ-MOLWYWGKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
789.0
MW (Da)
7.70
ALogP
10
HBA
1
HBD
138.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.72
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 18840.0 | nM | 4.72 | Inhibition of NFkappaB (unknown origin) expressed in human A549 cells co-transfe... | 31057738 |
| A549 | IC50 | = | 38230.0 | nM | 4.42 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 31057738 |
| T-24 | IC50 | = | 39280.0 | nM | 4.41 | Cytotoxicity against human T24 cells after 48 hrs by MTT assay | 31057738 |
| NCI-H460 | IC50 | = | 40910.0 | nM | 4.39 | Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay | 31057738 |
| HepG2 | IC50 | = | 43750.0 | nM | 4.36 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 31057738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31057738 | 10.1039/C8MD00620B | A549 | 2 |
| 31057738 | 10.1039/C8MD00620B | Unchecked | 2 |
| 31057738 | 10.1039/C8MD00620B | HepG2 | 1 |
| 31057738 | 10.1039/C8MD00620B | T-24 | 1 |
| 31057738 | 10.1039/C8MD00620B | L02 | 1 |
| 31057738 | 10.1039/C8MD00620B | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine