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Compound Detail

CHEMBL217472

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COc1cc(C(=O)c2sc(-c3ccccc3)cc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217472
Phase Preclinical
Structure Type MOL
InChI Key IZHVOUOIZVXSIY-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
4.25
ALogP
6
HBA
1
HBD
70.8
PSA (Ų)
0.66
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 C20H19NO4S
MW 369.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.43

Activity Summary

IC50 5 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 8.35 8.35 4.5 1
MOLT-4
CHEMBL614177
 IC50 8.28 8.28 5.3 1
L1210
CHEMBL386
 IC50 7.96 7.96 11.0 1
FM3A
CHEMBL614297
 IC50 7.89 7.89 13.0 1
Tubulin
CHEMBL2095182
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 4.5 nM 8.35 Antiproliferative activity against human CEM cells 17034150
MOLT-4 IC50 = 5.3 nM 8.28 Antiproliferative activity against human Molt4/C8 cells 17034150
L1210 IC50 = 11.0 nM 7.96 Antiproliferative activity against mouse L1210 cells 17034150
FM3A IC50 = 13.0 nM 7.89 Antiproliferative activity against mouse FM3A cells 17034150
Tubulin IC50 = 1200.0 nM 5.92 Inhibition of tubulin polymerization 17034150

Literature References

PubMed DOI Target Context # Activities
17034150 10.1021/jm060804a HL-60 4
17034150 10.1021/jm060804a Tubulin 2
17034150 10.1021/jm060804a CCRF-CEM 1
17034150 10.1021/jm060804a L1210 1
17034150 10.1021/jm060804a FM3A 1
17034150 10.1021/jm060804a MOLT-4 1

Data from ChEMBL 36 via Core Engine