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Compound Detail

CHEMBL4163320

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C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@H]2O[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4163320
Phase Preclinical
Structure Type MOL
InChI Key JADCLDIBLQADBY-TWSAIZGTSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

638.8
MW (Da)
2.69
ALogP
10
HBA
6
HBD
158.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H58O10
MW 638.84
Aromatic Rings 0
Heavy Atoms 45
NP-Likeness 2.88

Activity Summary

IC50 5 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.43 4.43 37540.0 1
MCF7
CHEMBL387
 IC50 4.37 4.37 43170.0 1
HeLa
CHEMBL399
 IC50 4.24 4.24 57000.0 1
DU-145
CHEMBL613508
 IC50 4.23 4.23 59250.0 1
HEK293
CHEMBL614818
 IC50 4.1 4.1 79170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 37540.0 nM 4.43 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 28482219
MCF7 IC50 = 43170.0 nM 4.37 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28482219
HeLa IC50 = 57000.0 nM 4.24 Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... 28482219
DU-145 IC50 = 59250.0 nM 4.23 Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... 28482219
HEK293 IC50 = 79170.0 nM 4.1 Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ... 28482219

Literature References

PubMed DOI Target Context # Activities
28482219 10.1016/j.ejmech.2017.04.065 Spodoptera litura 6
28482219 10.1016/j.ejmech.2017.04.065 DU-145 1
28482219 10.1016/j.ejmech.2017.04.065 HEK293 1
28482219 10.1016/j.ejmech.2017.04.065 MCF7 1
28482219 10.1016/j.ejmech.2017.04.065 A549 1
28482219 10.1016/j.ejmech.2017.04.065 HeLa 1

Data from ChEMBL 36 via Core Engine