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Compound Detail

CHEMBL4868464

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C[C@H]1[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCN(C)C)CC[C@@H]43)C2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4868464
Phase Preclinical
Structure Type MOL
InChI Key JUXNKADVJUTCJO-JNFKLXJISA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

672.0
MW (Da)
8.19
ALogP
7
HBA
1
HBD
69.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H69NO6
MW 672.00
Aromatic Rings 0
Heavy Atoms 48
NP-Likeness 2.83

Activity Summary

IC50 5 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.7 6.7 200.0 1
786-0
CHEMBL613102
 IC50 6.33 6.33 470.0 1
HeLa
CHEMBL399
 IC50 6.24 6.24 580.0 1
HepG2
CHEMBL395
 IC50 6.08 6.08 840.0 1
H322
CHEMBL614573
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 200.0 nM 6.7 Anticancer activity against human K562 cells assessed as inhibition of cell prol... 34399390
786-0 IC50 = 470.0 nM 6.33 Anticancer activity against human 786-0 cells assessed as inhibition of cell pro... 34399390
HeLa IC50 = 580.0 nM 6.24 Anticancer activity against human HeLa cells assessed as inhibition of cell prol... 34399390
HepG2 IC50 = 840.0 nM 6.08 Anticancer activity against human HepG2 cells assessed as inhibition of cell pro... 34399390
H322 IC50 = 1200.0 nM 5.92 Anticancer activity against human H322 cells assessed as inhibition of cell prol... 34399390

Literature References

PubMed DOI Target Context # Activities
34399390 10.1016/j.ejmech.2021.113754 HeLa 1
34399390 10.1016/j.ejmech.2021.113754 K562 1
34399390 10.1016/j.ejmech.2021.113754 HepG2 1
34399390 10.1016/j.ejmech.2021.113754 H322 1
34399390 10.1016/j.ejmech.2021.113754 786-0 1

Data from ChEMBL 36 via Core Engine