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Compound Detail

CHEMBL2181064

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Cc1c2c(cn1Cc1ccccc1)CCc1cc(S(=O)(=O)c3ccccc3)c(=O)[nH]c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181064
Phase Preclinical
Structure Type MOL
InChI Key YFDSVWZVDRAUKO-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
4.13
ALogP
4
HBA
1
HBD
71.9
PSA (Ų)
0.53
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 -0.74

Activity Summary

IC50 6 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.6 5.5 2500.0 2
Jurkat
CHEMBL397
 IC50 5.52 5.205 3000.0 2
MCF7
CHEMBL387
 IC50 5.11 5.11 7700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.84 4.84 14400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2500.0 nM 5.6 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MT... 21397509
Jurkat IC50 = 3000.0 nM 5.52 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by ... 21397509
HL-60 IC50 = 4000.0 nM 5.4 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MTT... 21397509
MCF7 IC50 = 7700.0 nM 5.11 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human MCF7 cells after 72 hrs by MT... 21397509
Jurkat IC50 = 13000.0 nM 4.89 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by M... 21397509
NON-PROTEIN TARGET IC50 = 14400.0 nM 4.84 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human NCTC-2544 cells after 72 hrs ... 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
21397509 10.1016/j.bmc.2011.02.023 No relevant target 1

Data from ChEMBL 36 via Core Engine