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Compound Detail

CHEMBL1242745

PLADIENOLIDE B
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CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1242745
Name PLADIENOLIDE B
Phase Preclinical
Structure Type MOL
InChI Key DPHYBDPQSYADQH-YUPCCALRSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

538.7
MW (Da)
4.25
ALogP
8
HBA
3
HBD
125.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H50O8
MW 538.72
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 2.60

Activity Summary

IC50 11 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.4 9.4 0.4 1
OVCAR-3
CHEMBL614213
 IC50 9.4 9.4 0.4 1
WiDr
CHEMBL614647
 IC50 9.07 9.07 0.9 2
Splicing factor 3B subunit 3
CHEMBL1250378
 IC50 9.0 8.945 1.0 2
A549
CHEMBL392
 IC50 8.85 8.85 1.4 1
PC-3
CHEMBL390
 IC50 8.64 8.64 2.3 1
HeLa
CHEMBL399
 IC50 8.25 8.25 5.6 1
HCT-116
CHEMBL394
 IC50 7.61 7.61 24.8 1
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.4 nM 9.4 Cytotoxicity against human MCF7 cells after 72 hrs by XTT colorimetric assay 18788726
OVCAR-3 IC50 = 0.4 nM 9.4 Cytotoxicity against human OVCAR-3 cells after 72 hrs by XTT colorimetric assay 18788726
WiDr IC50 = 0.86 nM 9.07 Cytotoxicity against human WiDr cells after 72 hrs by XTT colorimetric assay 18788726
WiDr IC50 = 0.86 nM 9.07 Cytotoxicity against human WiDr cells 17643112
Splicing factor 3B subunit 3 IC50 = 1.0 nM 9.0 Inhibition of SAP130 mediated cell growth in human WiDr cells 17643112
Splicing factor 3B subunit 3 IC50 = 1.3 nM 8.89 Inhibition of SAP130 in VEGF-stimulated human U251 cells by PLAP reporter gene a... 17643112
A549 IC50 = 1.4 nM 8.85 Cytotoxicity against human A549 cells after 72 hrs by XTT colorimetric assay 18788726
PC-3 IC50 = 2.3 nM 8.64 Cytotoxicity against human PC3 cells after 72 hrs by XTT colorimetric assay 18788726
HeLa IC50 = 5.6 nM 8.25 Antiproliferative activity in human HeLa cells after 3 days by MTT assay 17643112
HCT-116 IC50 = 24.8 nM 7.61 Cytotoxicity against human HCT116 cells by MTT assay 23919277
Unchecked IC50 = 30.5 nM 7.52 Induction of apoptosis in human CLL cells by 3,3'-dihexyloxacarbocyanine iodide ... 23919277

Literature References

PubMed DOI Target Context # Activities
17643112 10.1038/nchembio.2007.16 Splicing factor 3B subunit 3 16
17643112 10.1038/nchembio.2007.16 HeLa 2
23919277 10.1021/jm400861t Unchecked 2
18788726 10.1021/jm8006195 WiDr 1
18788726 10.1021/jm8006195 MCF7 1
18788726 10.1021/jm8006195 A549 1
18788726 10.1021/jm8006195 OVCAR-3 1
18788726 10.1021/jm8006195 PC-3 1
17643112 10.1038/nchembio.2007.16 WiDr 1
23919277 10.1021/jm400861t HCT-116 1

Data from ChEMBL 36 via Core Engine