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Compound Detail

CHEMBL209011

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COc1cccc(-c2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)c(N)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209011
Phase Preclinical
Structure Type MOL
InChI Key AKXAKWSZDIRPRH-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
4.26
ALogP
7
HBA
1
HBD
80.0
PSA (Ų)
0.60
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 C21H21NO5S
MW 399.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.45

Activity Summary

IC50 4 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.0 8.0 10.1 1
L1210
CHEMBL386
 IC50 7.68 7.68 20.8 1
Tubulin
CHEMBL2095182
 IC50 5.92 5.92 1200.0 1
Tubulin
CHEMBL2094134
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 10.1 nM 8.0 Antiproliferative activity against human K562 cell line 16789746
L1210 IC50 = 20.8 nM 7.68 Antiproliferative activity against mouse L1210 cell line 16789746
Tubulin IC50 = 1200.0 nM 5.92 Inhibition of tubulin polymerization 17034150
Tubulin IC50 = 1700.0 nM 5.77 Inhibition of tubulin polymerization in bovine brain by tubulin assembly assay 16789746

Literature References

PubMed DOI Target Context # Activities
16789746 10.1021/jm060355e Tubulin 2
17034150 10.1021/jm060804a Tubulin 2
16789746 10.1021/jm060355e K562 1
16789746 10.1021/jm060355e L1210 1

Data from ChEMBL 36 via Core Engine