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Compound Detail

CHEMBL358424

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COc1ccc(C#Cc2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL358424
Phase Preclinical
Structure Type MOL
InChI Key CRSFMSMLUHVGKW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
2.83
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.88
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 C18H18O5
MW 314.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.18

Activity Summary

IC50 3 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.81 5.81 1540.0 1
MCF7
CHEMBL387
 IC50 5.79 5.79 1640.0 1
K562
CHEMBL385
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1540.0 nM 5.81 Cytotoxicity against human HeLa cells by MTT assay 19879758
MCF7 IC50 = 1640.0 nM 5.79 Cytotoxicity against human MCF7 cells by MTT assay 19879758
K562 IC50 = 21000.0 nM 4.68 Concentration required for 50% inhibition of K562 human chronic myelogenous leuk... 11140732

Literature References

PubMed DOI Target Context # Activities
11140732 10.1016/s0960-894x(00)00596-5 K562 1
19879758 10.1016/j.bmcl.2009.10.064 HeLa 1
19879758 10.1016/j.bmcl.2009.10.064 MCF7 1

Data from ChEMBL 36 via Core Engine