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Compound Detail

CHEMBL560526

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COc1cc(OC)c2c(c1)O[C@@]1(c3ccccc3)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL560526
Phase Preclinical
Structure Type MOL
InChI Key UBRTUKLELORQQM-MCWSDJLFSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.73
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24O5
MW 404.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 1.65

Activity Summary

IC50 6 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.6 5.6 2500.0 1
HL-60
CHEMBL383
 IC50 5.22 5.22 6000.0 1
HCT-116
CHEMBL394
 IC50 5.22 5.22 6000.0 1
HCT-15
CHEMBL612263
 IC50 5.1 5.1 8000.0 1
MCF7
CHEMBL387
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 2500.0 nM 5.6 Cytotoxicity against human KB cells after 72 hrs by MTS assay 19655762
HCT-116 IC50 = 6000.0 nM 5.22 Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay 19655762
HL-60 IC50 = 6000.0 nM 5.22 Cytotoxicity against human HL60 cells after 72 hrs by MTS assay 19655762
HCT-15 IC50 = 8000.0 nM 5.1 Cytotoxicity against human HCT15 cells after 72 hrs by MTS assay 19655762
MCF7 IC50 = 10000.0 nM 5.0 Cytotoxicity against human MCF7 cells after 72 hrs by MTS assay 19655762
MCF7 IC50 = 10000.0 nM 5.0 Cytotoxicity against human MCF7 cells expressing P-glycoprotein after 72 hrs by ... 19655762

Literature References

PubMed DOI Target Context # Activities
19655762 10.1021/jm900365v MCF7 2
19655762 10.1021/jm900365v KB 1
19655762 10.1021/jm900365v HCT-116 1
19655762 10.1021/jm900365v HL-60 1
19655762 10.1021/jm900365v HCT-15 1
19655762 10.1021/jm900365v HepG2 1
19655762 10.1021/jm900365v ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine