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Compound Detail

CHEMBL217797

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COc1cc(C(=O)c2sc(-c3ccc(C)cc3)cc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217797
Phase Preclinical
Structure Type MOL
InChI Key SUSDWDBUCMLXRY-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
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 -0.50

Activity Summary

IC50 5 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.82 7.82 15.0 1
MOLT-4
CHEMBL614177
 IC50 7.8 7.8 16.0 1
FM3A
CHEMBL614297
 IC50 7.8 7.8 16.0 1
L1210
CHEMBL386
 IC50 7.75 7.75 18.0 1
Tubulin
CHEMBL2095182
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 15.0 nM 7.82 Antiproliferative activity against human CEM cells 17034150
FM3A IC50 = 16.0 nM 7.8 Antiproliferative activity against mouse FM3A cells 17034150
MOLT-4 IC50 = 16.0 nM 7.8 Antiproliferative activity against human Molt4/C8 cells 17034150
L1210 IC50 = 18.0 nM 7.75 Antiproliferative activity against mouse L1210 cells 17034150
Tubulin IC50 = 1100.0 nM 5.96 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