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Compound Detail

CHEMBL426514

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

Basic Information

ChEMBL ID CHEMBL426514
Phase Preclinical
Structure Type MOL
InChI Key JTLQMUSHBPLIEY-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
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 -0.52

Activity Summary

IC50 5 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.8 7.8 16.0 1
MOLT-4
CHEMBL614177
 IC50 7.77 7.77 17.0 1
L1210
CHEMBL386
 IC50 7.66 7.66 22.0 1
FM3A
CHEMBL614297
 IC50 7.44 7.44 36.0 1
Tubulin
CHEMBL2095182
 IC50 6.19 6.19 640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 16.0 nM 7.8 Antiproliferative activity against human CEM cells 17034150
MOLT-4 IC50 = 17.0 nM 7.77 Antiproliferative activity against human Molt4/C8 cells 17034150
L1210 IC50 = 22.0 nM 7.66 Antiproliferative activity against mouse L1210 cells 17034150
FM3A IC50 = 36.0 nM 7.44 Antiproliferative activity against mouse FM3A cells 17034150
Tubulin IC50 = 640.0 nM 6.19 Inhibition of tubulin polymerization 17034150

Literature References

PubMed DOI Target Context # Activities
17034150 10.1021/jm060804a Tubulin 2
17034150 10.1021/jm060804a L1210 1
17034150 10.1021/jm060804a FM3A 1
17034150 10.1021/jm060804a MOLT-4 1
17034150 10.1021/jm060804a CCRF-CEM 1

Data from ChEMBL 36 via Core Engine