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Compound Detail

CHEMBL4848341

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C[C@H]1[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCN(C)C)CC[C@@H]23)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 CHEMBL4848341
Phase Preclinical
Structure Type MOL
InChI Key ZYNPYOMTWOAYSU-OVKZIDNRSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

688.0
MW (Da)
7.16
ALogP
8
HBA
2
HBD
89.8
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 C41H69NO7
MW 688.00
Aromatic Rings 0
Heavy Atoms 49
NP-Likeness 2.88

Activity Summary

IC50 5 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.24 6.24 580.0 1
HepG2
CHEMBL395
 IC50 6.09 6.09 810.0 1
H322
CHEMBL614573
 IC50 6.03 6.03 940.0 1
HeLa
CHEMBL399
 IC50 6.01 6.01 980.0 1
786-0
CHEMBL613102
 IC50 5.82 5.82 1510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 580.0 nM 6.24 Anticancer activity against human K562 cells assessed as inhibition of cell prol... 34399390
HepG2 IC50 = 810.0 nM 6.09 Anticancer activity against human HepG2 cells assessed as inhibition of cell pro... 34399390
H322 IC50 = 940.0 nM 6.03 Anticancer activity against human H322 cells assessed as inhibition of cell prol... 34399390
HeLa IC50 = 980.0 nM 6.01 Anticancer activity against human HeLa cells assessed as inhibition of cell prol... 34399390
786-0 IC50 = 1510.0 nM 5.82 Anticancer activity against human 786-0 cells assessed as inhibition of cell pro... 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