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Compound Detail

CHEMBL36556

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COc1ccc([C@H](O)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL36556
Phase Preclinical
Structure Type MOL
InChI Key GNUFQAYMLAQRQN-IRXDYDNUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
2.19
ALogP
7
HBA
3
HBD
97.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22O7
MW 350.37
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.70

Activity Summary

IC50 3 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 5.7 5.7 2000.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14000.0 1
Tubulin
CHEMBL2095182
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 2000.0 nM 5.7 Concentration required for 50% inhibition of P388 murine leukemia cell growth in... 11140732
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of bovine tubulin polymerization 10924176
Tubulin IC50 = 22000.0 nM 4.66 Inhibition of tubulin polymerization 17889536

Literature References

PubMed DOI Target Context # Activities
10212132 10.1021/jm9807149 SK-N-SH 1
10924176 10.1021/np0000623 Streptococcus pneumoniae 1
10924176 10.1021/np0000623 Unchecked 1
10924176 10.1021/np0000623 FaDu 1
10924176 10.1021/np0000623 P388 1
17889536 10.1016/j.bmcl.2007.08.075 Tubulin 1
11140732 10.1016/s0960-894x(00)00596-5 P388 1
10212132 10.1021/jm9807149 DU-145 1
10212132 10.1021/jm9807149 SW-1736 1
10212132 10.1021/jm9807149 P388 1
10212132 10.1021/jm9807149 FaDu 1
10212132 10.1021/jm9807149 BXPC-3 1
10212132 10.1021/jm9807149 SK-MEL-5 1
10212132 10.1021/jm9807149 KM-20L2 1
10212132 10.1021/jm9807149 NCI-H460 1
10212132 10.1021/jm9807149 A498 1
10212132 10.1021/jm9807149 SF-295 1
10212132 10.1021/jm9807149 OVCAR-3 1

Data from ChEMBL 36 via Core Engine