Compound Detail
CHEMBL5399067
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C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H](NNC(=O)c1ccc(Cl)cc1)C1=CCOC1=O
Basic Information
| ChEMBL ID | CHEMBL5399067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQMYIELENVQYAR-RCHWXZQGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
587.1
MW (Da)
4.70
ALogP
8
HBA
2
HBD
120.0
PSA (Ų)
0.18
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L5178Y CHEMBL614720 | IC50 | 5.04 | 4.945 | 9040.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L5178Y | IC50 | = | 9040.0 | nM | 5.04 | Reversal of multidrug resistance in multidrug resistant mouse L5178Y cells trans... | 38665830 |
| L5178Y | IC50 | = | 14230.0 | nM | 4.85 | Antiproliferative activity against mouse L5178Y cells assessed as reduction in c... | 38665830 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38665830 | 10.1039/d3md00711a | L5178Y | 3 |
| 38665830 | 10.1039/d3md00711a | ATP-dependent translocase ABCB1 | 2 |
| 38665830 | 10.1039/d3md00711a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine