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Compound Detail

CHEMBL2181061

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CCOC(=O)c1c2c(c(C)n1C)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181061
Phase Preclinical
Structure Type MOL
InChI Key OKHLPWHCQJJBAE-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
2.80
ALogP
6
HBA
1
HBD
98.2
PSA (Ų)
0.65
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 C22H22N2O5S
MW 426.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.73

Activity Summary

IC50 10 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.85 5.775 1400.0 2
HL-60
CHEMBL383
 IC50 5.75 5.595 1800.0 2
LoVo
CHEMBL614721
 IC50 5.4 5.25 4000.0 2
MCF7
CHEMBL387
 IC50 5.29 5.145 5100.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.21 5.105 6200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 1400.0 nM 5.85 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by ... 21397509
HL-60 IC50 = 1800.0 nM 5.75 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MT... 21397509
Jurkat IC50 = 2000.0 nM 5.7 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by M... 21397509
HL-60 IC50 = 3600.0 nM 5.44 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MTT... 21397509
LoVo IC50 = 4000.0 nM 5.4 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MT... 21397509
MCF7 IC50 = 5100.0 nM 5.29 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human MCF7 cells after 72 hrs by MT... 21397509
NON-PROTEIN TARGET IC50 = 6200.0 nM 5.21 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human NCTC-2544 cells after 72 hrs ... 21397509
LoVo IC50 = 7900.0 nM 5.1 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MTT... 21397509
NON-PROTEIN TARGET IC50 = 10100.0 nM 5.0 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human NCTC-2544 cells after 72 hrs b... 21397509
MCF7 IC50 = 10000.0 nM 5.0 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human MCF7 cells after 72 hrs by MTT... 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