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Compound Detail

CHEMBL460825

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Cc1cc2c(n1S(=O)(=O)c1ccccc1)CCc1ccc(=O)sc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460825
Phase Preclinical
Structure Type MOL
InChI Key WJDRSIZDGBXOJG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
3.22
ALogP
5
HBA
0
HBD
56.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO3S2
MW 357.46
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.3 5.22 5000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 5000.0 nM 5.3 Photocytotoxicity against human JURKAT cells treated 30 mins before 3.75 J/cm'2 ... 18951030
Jurkat IC50 = 7300.0 nM 5.14 Photocytotoxicity against human JURKAT cells treated 30 mins before 2.5 J/cm'2 U... 18951030

Literature References

PubMed DOI Target Context # Activities
18951030 10.1016/j.bmc.2008.10.002 HL-60 2
18951030 10.1016/j.bmc.2008.10.002 Jurkat 2
18951030 10.1016/j.bmc.2008.10.002 HT-1080 2
18951030 10.1016/j.bmc.2008.10.002 LoVo 2
18951030 10.1016/j.bmc.2008.10.002 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine