Compound Detail
CHEMBL5437345
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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)c1cccs1)C1=CCOC1=O
Basic Information
| ChEMBL ID | CHEMBL5437345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMQOKGIEQFLPTQ-JONBNJIRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
4.11
ALogP
9
HBA
2
HBD
120.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L5178Y CHEMBL614720 | IC50 | 4.83 | 4.82 | 14950.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L5178Y | IC50 | = | 14950.0 | nM | 4.83 | Reversal of multidrug resistance in multidrug resistant mouse L5178Y cells trans... | 38665830 |
| L5178Y | IC50 | = | 15510.0 | nM | 4.81 | 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