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Compound Detail

CHEMBL496720

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COc1cc(C(=O)c2ccc(-c3ccccc3Cl)s2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL496720
Phase Preclinical
Structure Type MOL
InChI Key UTTKRIHSJFVCFX-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

388.9
MW (Da)
5.33
ALogP
5
HBA
0
HBD
44.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClO4S
MW 388.87
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.47

Activity Summary

IC50 5 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.31 6.31 490.0 1
L1210
CHEMBL386
 IC50 6.12 6.12 750.0 1
MOLT-4
CHEMBL614177
 IC50 6.0 6.0 1000.0 1
HeLa
CHEMBL399
 IC50 5.8 5.8 1600.0 1
FM3A
CHEMBL614297
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 490.0 nM 6.31 Antiproliferative activity against human CEM cells after 2 days 18440234
L1210 IC50 = 750.0 nM 6.12 Antiproliferative activity against mouse L1210 cells after 2 days 18440234
MOLT-4 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human MOLT4 cells after 2 days 18440234
HeLa IC50 = 1600.0 nM 5.8 Antiproliferative activity against human HeLa cells after 2 days 18440234
FM3A IC50 = 1700.0 nM 5.77 Antiproliferative activity against mouse FM3A cells after 2 days 18440234

Literature References

PubMed DOI Target Context # Activities
18440234 10.1016/j.bmc.2008.04.026 L1210 1
18440234 10.1016/j.bmc.2008.04.026 FM3A 1
18440234 10.1016/j.bmc.2008.04.026 MOLT-4 1
18440234 10.1016/j.bmc.2008.04.026 CCRF-CEM 1
18440234 10.1016/j.bmc.2008.04.026 HeLa 1

Data from ChEMBL 36 via Core Engine