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Compound Detail

CHEMBL362626

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CCCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362626
Phase Preclinical
Structure Type MOL
InChI Key DVRMHOZELYBCKX-RABLAQOOSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
4.71
ALogP
4
HBA
0
HBD
41.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O2S
MW 352.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.61

Activity Summary

IC50 6 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DLD-1
CHEMBL614285
 IC50 4.88 4.88 13100.0 1
HT-29
CHEMBL384
 IC50 4.63 4.3225 23400.0 4
Unchecked
CHEMBL612545
 IC50 4.47 4.47 34200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DLD-1 IC50 = 13100.0 nM 4.88 Inhibition of growth of DLD-1 cell line after 96 hours of exposure time with the... 15993594
HT-29 IC50 = 23400.0 nM 4.63 Inhibition of growth of HT-29 cell line after 96 hours of exposure time with the... 15993594
Unchecked IC50 = 34200.0 nM 4.47 Inhibition of growth of HCT116 cell line after 96 hours of exposure time with th... 15993594
HT-29 IC50 = 36200.0 nM 4.44 Inhibition of growth of HT-29 cell line after 72+72 hours of exposure time with ... 15993594
HT-29 IC50 = 64100.0 nM 4.19 Inhibition of growth of HT-29 cell line after 72 hours of exposure time with the... 15993594
HT-29 IC50 = 92800.0 nM 4.03 Inhibition of growth of HT-29 cell line after 24+72 hours of exposure time with ... 15993594

Literature References

PubMed DOI Target Context # Activities
15993594 10.1016/j.bmcl.2005.05.093 Unchecked 7
15993594 10.1016/j.bmcl.2005.05.093 DLD-1 4
15993594 10.1016/j.bmcl.2005.05.093 HT-29 4
15993594 10.1016/j.bmcl.2005.05.093 HCT-8 4
15993594 10.1016/j.bmcl.2005.05.093 Prostaglandin G/H synthase 1 1
15993594 10.1016/j.bmcl.2005.05.093 HCT-116 1
15993594 10.1016/j.bmcl.2005.05.093 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine