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Compound Detail

CHEMBL5279271

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CCCCCCC[C@@H](CC(=O)N[C@H](CO)CC(C)C)OC(=O)C[C@H](CCCCCCC)OC(=O)C[C@H](CCCCCCC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5279271
Phase Preclinical
Structure Type MOL
InChI Key BAXSYGWGGUMDOD-WBSPHXQMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

774.1
MW (Da)
6.80
ALogP
11
HBA
5
HBD
181.1
PSA (Ų)
0.04
QED
3
Ro5 Violations
32
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C42H79NO11
MW 774.09
Aromatic Rings 0
Heavy Atoms 54
NP-Likeness 0.87

Activity Summary

IC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 5.16 5.16 6900.0 1
Microglia
CHEMBL4296521
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 6900.0 nM 5.16 Cytotoxicity against mouse BV-2 cells assessed as inhibition of cell growth incu... 29126728
Microglia IC50 = 22000.0 nM 4.66 Cytotoxicity against rat Highly aggressively proliferating immortalized Microgli... 29126728

Literature References

PubMed DOI Target Context # Activities
29126728 10.1016/j.ejmech.2017.10.015 BV-2 1
29126728 10.1016/j.ejmech.2017.10.015 Microglia 1

Data from ChEMBL 36 via Core Engine