Compound Detail
CHEMBL4755881
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CC[C@@]1(OC(=O)[C@H](CC(C)C)NC(=S)NC(=O)c2cccc(F)c2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL4755881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBWKGUVWZYFPSU-JKFCTSDTSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
642.7
MW (Da)
4.49
ALogP
9
HBA
2
HBD
128.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hep 3B2 CHEMBL4296437 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.32 | 7.32 | 48.1 | 1 |
| KB CHEMBL398 | IC50 | 7.1 | 7.1 | 80.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.2 | 6.2 | 625.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hep 3B2 | IC50 | = | 13.0 | nM | 7.89 | Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af... | 31881457 |
| A549 | IC50 | = | 48.1 | nM | 7.32 | Cytotoxicity against human A549 cells assessed as growth inhibition measured aft... | 31881457 |
| KB | IC50 | = | 80.1 | nM | 7.1 | Cytotoxicity against human KB cells assessed as growth inhibition measured after... | 31881457 |
| Unchecked | IC50 | = | 92.0 | nM | 7.04 | Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a... | 31881457 |
| MDA-MB-231 | IC50 | = | 625.9 | nM | 6.2 | Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition measur... | 31881457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31881457 | 10.1016/j.ejmech.2019.111971 | Hep 3B2 | 1 |
| 31881457 | 10.1016/j.ejmech.2019.111971 | MCF7 | 1 |
| 31881457 | 10.1016/j.ejmech.2019.111971 | A549 | 1 |
| 31881457 | 10.1016/j.ejmech.2019.111971 | KB | 1 |
| 31881457 | 10.1016/j.ejmech.2019.111971 | MDA-MB-231 | 1 |
| 31881457 | 10.1016/j.ejmech.2019.111971 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine