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Compound Detail

CHEMBL2181074

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COc1nc2c(cc1S(=O)(=O)c1ccccc1)CCc1cn(C)cc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181074
Phase Preclinical
Structure Type MOL
InChI Key UTTGXPVVBGLFJJ-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.03
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O3S
MW 354.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.00

Activity Summary

IC50 10 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.7 6.35 200.0 2
HL-60
CHEMBL383
 IC50 6.05 5.925 900.0 2
LoVo
CHEMBL614721
 IC50 6.05 5.885 900.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.96 5.635 1100.0 2
MCF7
CHEMBL387
 IC50 5.7 5.65 2000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 200.0 nM 6.7 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by ... 21397509
LoVo IC50 = 900.0 nM 6.05 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MT... 21397509
HL-60 IC50 = 900.0 nM 6.05 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MT... 21397509
Jurkat IC50 = 1000.0 nM 6.0 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by M... 21397509
NON-PROTEIN TARGET IC50 = 1100.0 nM 5.96 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human NCTC-2544 cells after 72 hrs ... 21397509
HL-60 IC50 = 1600.0 nM 5.8 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MTT... 21397509
LoVo IC50 = 1900.0 nM 5.72 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MTT... 21397509
MCF7 IC50 = 2000.0 nM 5.7 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human MCF7 cells after 72 hrs by MT... 21397509
MCF7 IC50 = 2500.0 nM 5.6 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human MCF7 cells after 72 hrs by MTT... 21397509
NON-PROTEIN TARGET IC50 = 4900.0 nM 5.31 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human NCTC-2544 cells after 72 hrs b... 21397509

Literature References

PubMed DOI Target Context # Activities
21397509 10.1016/j.bmc.2011.02.023 Jurkat 12
21397509 10.1016/j.bmc.2011.02.023 Nucleic Acid 4
21397509 10.1016/j.bmc.2011.02.023 NON-PROTEIN TARGET 2
21397509 10.1016/j.bmc.2011.02.023 LoVo 2
21397509 10.1016/j.bmc.2011.02.023 MCF7 2
21397509 10.1016/j.bmc.2011.02.023 HL-60 2
21397509 10.1016/j.bmc.2011.02.023 No relevant target 1

Data from ChEMBL 36 via Core Engine