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Compound Detail

CHEMBL374839

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CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374839
Phase Preclinical
Structure Type MOL
InChI Key IWCNCUVTGOMGKG-YOVVEKLRSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
3.15
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H36O6
MW 432.56
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 3.19

Activity Summary

IC50 13 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 IC50 7.0 7.0 100.0 2
CCRF-CEM
CHEMBL382
 IC50 6.7 6.7 200.0 2
HeLa
CHEMBL399
 IC50 6.7 6.7 200.0 2
A549
CHEMBL392
 IC50 6.44 6.36 360.0 2
MCF7
CHEMBL387
 IC50 6.1 6.1 800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ IC50 = 100.0 nM 7.0 Cytotoxicity against human BJ cells assessed as reduction in cell viability afte... 31325787
BJ IC50 = 100.0 nM 7.0 Cytotoxicity against human BJ cells assessed as reduction in cell viability incu... 32645647
CCRF-CEM IC50 = 200.0 nM 6.7 Antiproliferative activity against human CEM cells assessed as reduction in cell... 31325787
HeLa IC50 = 200.0 nM 6.7 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31325787
CCRF-CEM IC50 = 200.0 nM 6.7 Cytotoxicity against human CEM cells assessed as reduction in cell viability inc... 32645647
HeLa IC50 = 200.0 nM 6.7 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 32645647
A549 IC50 = 360.0 nM 6.44 Inhibition of induction of ICAM1 expression in human A549 cells in presence of T... 17595134
A549 IC50 = 520.0 nM 6.28 Inhibition of induction of ICAM1 expression in human A549 cells in presence of I... 17595134
MCF7 IC50 = 800.0 nM 6.1 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31325787
MCF7 IC50 = 800.0 nM 6.1 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 32645647

Literature References

PubMed DOI Target Context # Activities
32645647 10.1016/j.ejmech.2020.112520 HeLa 7
17595134 10.1021/np068066g A549 3
17595134 10.1021/np068066g Unchecked 3
32645647 10.1016/j.ejmech.2020.112520 Unchecked 2
31325787 10.1016/j.ejmech.2019.07.028 HeLa 1
32645647 10.1016/j.ejmech.2020.112520 BJ 1
32645647 10.1016/j.ejmech.2020.112520 MCF7 1
32645647 10.1016/j.ejmech.2020.112520 CCRF-CEM 1
31325787 10.1016/j.ejmech.2019.07.028 Sodium/potassium-transporting ATPase 1
31325787 10.1016/j.ejmech.2019.07.028 BJ 1
31325787 10.1016/j.ejmech.2019.07.028 Hep 3B2 1
31325787 10.1016/j.ejmech.2019.07.028 A2780 1
12109909 10.1021/jm0102811 Monoclonal antibody (mAb) 1
31325787 10.1016/j.ejmech.2019.07.028 MCF7 1
31325787 10.1016/j.ejmech.2019.07.028 CCRF-CEM 1
17595134 10.1021/np068066g HepG2 1
17595134 10.1021/np068066g WI-38 VA13 1
17595134 10.1021/np068066g ADMET 1
3012087 10.1021/jm00156a017 Unchecked 1

Data from ChEMBL 36 via Core Engine