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Compound Detail

CHEMBL2181069

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Cn1c2c(cc(S(=O)(=O)c3ccccc3)c1=O)CCc1cn(Cc3ccccc3)cc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181069
Phase Preclinical
Structure Type MOL
InChI Key QQDQDROYLPTZOA-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
3.83
ALogP
5
HBA
0
HBD
61.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N2O3S
MW 430.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.87

Activity Summary

IC50 10 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.6 5.52 2500.0 2
HL-60
CHEMBL383
 IC50 5.55 5.455 2800.0 2
LoVo
CHEMBL614721
 IC50 5.55 5.48 2800.0 2
MCF7
CHEMBL387
 IC50 5.43 5.305 3700.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.24 5.165 5800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 2500.0 nM 5.6 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by ... 21397509
LoVo IC50 = 2800.0 nM 5.55 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MT... 21397509
HL-60 IC50 = 2800.0 nM 5.55 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MT... 21397509
Jurkat IC50 = 3600.0 nM 5.44 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by M... 21397509
MCF7 IC50 = 3700.0 nM 5.43 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human MCF7 cells after 72 hrs by MT... 21397509
LoVo IC50 = 3900.0 nM 5.41 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MTT... 21397509
HL-60 IC50 = 4400.0 nM 5.36 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MTT... 21397509
NON-PROTEIN TARGET IC50 = 5800.0 nM 5.24 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human NCTC-2544 cells after 72 hrs ... 21397509
MCF7 IC50 = 6600.0 nM 5.18 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human MCF7 cells after 72 hrs by MTT... 21397509
NON-PROTEIN TARGET IC50 = 8200.0 nM 5.09 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 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 Jurkat 2
21397509 10.1016/j.bmc.2011.02.023 HL-60 2

Data from ChEMBL 36 via Core Engine