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Compound Detail

CHEMBL3633071

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CCCCCCCCCCCCCCNC(=O)C[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3633071
Phase Preclinical
Structure Type MOL
InChI Key NAPCDHJLYZGYOO-DFEJUYRRSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

521.8
MW (Da)
7.44
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H55NO5
MW 521.78
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 1.80

Activity Summary

IC50 3 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.34 6.34 460.0 2
CCD 19Lu
CHEMBL614538
 IC50 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 460.0 nM 6.34 Cytotoxicity against human HepG2 cells by MTT assay 26318055
HepG2 IC50 = 460.0 nM 6.34 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36538859
CCD 19Lu IC50 = 460.0 nM 6.34 Cytotoxicity against human CCD 19Lu cells assessed as inhibition of cell growth 36538859

Literature References

PubMed DOI Target Context # Activities
26318055 10.1016/j.ejmech.2015.08.035 HepG2 1
36538859 10.1016/j.ejmech.2022.115000 HepG2 1
36538859 10.1016/j.ejmech.2022.115000 CCD 19Lu 1

Data from ChEMBL 36 via Core Engine