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Compound Detail

CHEMBL2430309

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COc1cc([C@@H](OC)[C@@H](CO)Oc2ccc(/C=C/C=O)cc2OC)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2430309
Phase Preclinical
Structure Type MOL
InChI Key FFSBZOPEPNMMNU-QLAYCGNHSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
2.75
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H24O7
MW 388.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.13

Activity Summary

IC50 5 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.57 5.57 2710.0 1
HL-60
CHEMBL383
 IC50 4.59 4.59 25460.0 1
HCT-116
CHEMBL394
 IC50 4.58 4.58 26350.0 1
HT-1080
CHEMBL614580
 IC50 4.5 4.5 31930.0 1
HepG2
CHEMBL395
 IC50 4.4 4.4 39970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 2710.0 nM 5.57 Growth inhibition against human U937 cells after 48 hrs by MTT assay 23999046
HL-60 IC50 = 25460.0 nM 4.59 Growth inhibition against human HL60 cells after 48 hrs by MTT assay 23999046
HCT-116 IC50 = 26350.0 nM 4.58 Growth inhibition against human HCT116 cells after 48 hrs by MTT assay 23999046
HT-1080 IC50 = 31930.0 nM 4.5 Growth inhibition against human HT1080 cells after 48 hrs by MTT assay 23999046
HepG2 IC50 = 39970.0 nM 4.4 Growth inhibition against human HepG2 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