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Compound Detail

CHEMBL2430310

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COC/C=C/c1ccc(O[C@H](CO)[C@H](OC)c2ccc(O)c(OC)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2430310
Phase Preclinical
Structure Type MOL
InChI Key RZLBDMQWYCAIEA-QDWIBDRMSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.20
ALogP
7
HBA
2
HBD
86.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H28O7
MW 404.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.08

Activity Summary

IC50 3 meas. best 4.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.56 4.56 27390.0 1
HCT-116
CHEMBL394
 IC50 4.44 4.44 35960.0 1
HT-1080
CHEMBL614580
 IC50 4.44 4.44 36350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 27390.0 nM 4.56 Growth inhibition against human HL60 cells after 48 hrs by MTT assay 23999046
HT-1080 IC50 = 36350.0 nM 4.44 Growth inhibition against human HT1080 cells after 48 hrs by MTT assay 23999046
HCT-116 IC50 = 35960.0 nM 4.44 Growth inhibition against human HCT116 cells after 48 hrs by MTT assay 23999046

Literature References

PubMed DOI Target Context # Activities
23999046 10.1016/j.bmcl.2013.08.045 MRC5 2
23999046 10.1016/j.bmcl.2013.08.045 K562 2
23999046 10.1016/j.bmcl.2013.08.045 U-937 2
23999046 10.1016/j.bmcl.2013.08.045 HL-60 2
23999046 10.1016/j.bmcl.2013.08.045 HT-1080 2
23999046 10.1016/j.bmcl.2013.08.045 NON-PROTEIN TARGET 2
23999046 10.1016/j.bmcl.2013.08.045 A549 2
23999046 10.1016/j.bmcl.2013.08.045 HCT-116 2
23999046 10.1016/j.bmcl.2013.08.045 HepG2 2
23999046 10.1016/j.bmcl.2013.08.045 MCF7 2
23999046 10.1016/j.bmcl.2013.08.045 HeLa 2

Data from ChEMBL 36 via Core Engine