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Compound Detail

CHEMBL4475094

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CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccoc4)[C@@H](O)[C@H]4O[C@]342)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4475094
Phase Preclinical
Structure Type MOL
InChI Key VQIHDJMLSLWVFT-HEDORKKHSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
4.52
ALogP
4
HBA
1
HBD
55.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34O4
MW 386.53
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 2.92

Activity Summary

IC50 5 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.92 4.92 11900.0 1
A2780
CHEMBL614004
 IC50 4.74 4.74 18400.0 1
Hep 3B2
CHEMBL4296437
 IC50 4.57 4.57 27200.0 1
CCRF-CEM
CHEMBL382
 IC50 4.44 4.44 36400.0 1
MCF7
CHEMBL387
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 11900.0 nM 4.92 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31325787
A2780 IC50 = 18400.0 nM 4.74 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 31325787
Hep 3B2 IC50 = 27200.0 nM 4.57 Antiproliferative activity against human Hep3B cells assessed as reduction in ce... 31325787
CCRF-CEM IC50 = 36400.0 nM 4.44 Antiproliferative activity against human CEM cells assessed as reduction in cell... 31325787
MCF7 IC50 = 50000.0 nM 4.3 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31325787

Literature References

PubMed DOI Target Context # Activities
31325787 10.1016/j.ejmech.2019.07.028 CCRF-CEM 1
31325787 10.1016/j.ejmech.2019.07.028 MCF7 1
31325787 10.1016/j.ejmech.2019.07.028 HeLa 1
31325787 10.1016/j.ejmech.2019.07.028 A2780 1
31325787 10.1016/j.ejmech.2019.07.028 Hep 3B2 1
31325787 10.1016/j.ejmech.2019.07.028 BJ 1
31325787 10.1016/j.ejmech.2019.07.028 Sodium/potassium-transporting ATPase 1

Data from ChEMBL 36 via Core Engine