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Compound Detail

CHEMBL380060

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COc1cc(C(=O)c2cc(-c3ccc(C)cc3)sc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380060
Phase Preclinical
Structure Type MOL
InChI Key QXHXWGSZULMOLZ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
4.56
ALogP
6
HBA
1
HBD
70.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO4S
MW 383.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.43

Activity Summary

IC50 4 meas. best 8.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 8.45 8.45 3.5 1
K562
CHEMBL385
 IC50 8.33 8.33 4.7 1
Tubulin
CHEMBL2095182
 IC50 6.1 6.1 800.0 1
Tubulin
CHEMBL2094134
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 3.52 nM 8.45 Antiproliferative activity against mouse L1210 cell line 16789746
K562 IC50 = 4.72 nM 8.33 Antiproliferative activity against human K562 cell line 16789746
Tubulin IC50 = 800.0 nM 6.1 Inhibition of tubulin polymerization 17034150
Tubulin IC50 = 1100.0 nM 5.96 Inhibition of tubulin polymerization in bovine brain by tubulin assembly assay 16789746

Literature References

PubMed DOI Target Context # Activities
16789746 10.1021/jm060355e K562 3
16789746 10.1021/jm060355e Tubulin 2
17034150 10.1021/jm060804a Tubulin 2
16789746 10.1021/jm060355e L1210 1

Data from ChEMBL 36 via Core Engine