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Compound Detail

CHEMBL2425660

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CC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccccc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1OC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425660
Phase Preclinical
Structure Type MOL
InChI Key JDMIZWGROWRASS-BSYZOHBLSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

598.7
MW (Da)
6.21
ALogP
8
HBA
0
HBD
113.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H38O8
MW 598.69
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 1.87

Activity Summary

IC50 7 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 6.22 5.985 600.0 2
HL-60
CHEMBL383
 IC50 5.96 5.7 1100.0 2
SK-MEL-1
CHEMBL614916
 IC50 5.51 5.51 3100.0 1
MOLT-3
CHEMBL614176
 IC50 5.16 5.16 6900.0 1
MCF7
CHEMBL387
 IC50 4.59 4.59 25500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 600.0 nM 6.22 Cytotoxicity against human U937 cells overexpressing Bcl-2 protein after 72 hrs ... 23865778
HL-60 IC50 = 1100.0 nM 5.96 Cytotoxicity against human HL60 cells overexpressing Bcl-XL protein after 72 hrs... 23865778
U-937 IC50 = 1800.0 nM 5.75 Cytotoxicity against human U937 cells after 72 hrs by MTT assay 23865778
SK-MEL-1 IC50 = 3100.0 nM 5.51 Cytotoxicity against human SK-MEL-1 cells after 72 hrs by MTT assay 23865778
HL-60 IC50 = 3600.0 nM 5.44 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 23865778
MOLT-3 IC50 = 6900.0 nM 5.16 Cytotoxicity against human MOLT3 cells after 72 hrs by MTT assay 23865778
MCF7 IC50 = 25500.0 nM 4.59 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 23865778

Literature References

PubMed DOI Target Context # Activities
23865778 10.1021/np400172k HL-60 41
23865778 10.1021/np400172k U-937 2
23865778 10.1021/np400172k MCF7 1
23865778 10.1021/np400172k MOLT-3 1
23865778 10.1021/np400172k SK-MEL-1 1
23865778 10.1021/np400172k PBMC 1

Data from ChEMBL 36 via Core Engine