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Compound Detail

CHEMBL1173461

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CCOC(=O)c1cc2c([nH]1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173461
Phase Preclinical
Structure Type MOL
InChI Key MIWGXPAPNZZUFL-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
2.48
ALogP
5
HBA
2
HBD
109.1
PSA (Ų)
0.66
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 C20H18N2O5S
MW 398.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.72

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 5.53 2500.0 2
MCF7
CHEMBL387
 IC50 5.37 5.29 4300.0 2
LoVo
CHEMBL614721
 IC50 5.34 5.3 4600.0 2
K562
CHEMBL385
 IC50 5.28 5.245 5300.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.14 5.085 7200.0 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 against human Jurkat cells irradiated with 3.75 J/cm'2 after 72 hr... 20627596
Jurkat IC50 = 3500.0 nM 5.46 Phototoxicity against human Jurkat cells irradiated with 2.5 J/cm'2 after 72 hrs... 20627596
MCF7 IC50 = 4300.0 nM 5.37 Phototoxicity against human MCF7 cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
LoVo IC50 = 4600.0 nM 5.34 Phototoxicity against human LoVo cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
K562 IC50 = 5300.0 nM 5.28 Phototoxicity against human K562 cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
LoVo IC50 = 5500.0 nM 5.26 Phototoxicity against human LoVo cells irradiated with 2.5 J/cm'2 after 72 hrs b... 20627596
K562 IC50 = 6100.0 nM 5.21 Phototoxicity against human K562 cells irradiated with 2.5 J/cm'2 after 72 hrs b... 20627596
MCF7 IC50 = 6100.0 nM 5.21 Phototoxicity against human MCF7 cells irradiated with 2.5 J/cm'2 after 72 hrs b... 20627596
NON-PROTEIN TARGET IC50 = 7200.0 nM 5.14 Phototoxicity against human sNCTC-2544 cells irradiated with 3.75 J/cm'2 after 7... 20627596
NON-PROTEIN TARGET IC50 = 9300.0 nM 5.03 Phototoxicity against human sNCTC-2544 cells irradiated with 2.5 J/cm'2 after 72... 20627596

Literature References

PubMed DOI Target Context # Activities
20627596 10.1016/j.bmc.2010.04.080 Jurkat 2
20627596 10.1016/j.bmc.2010.04.080 K562 2
20627596 10.1016/j.bmc.2010.04.080 LoVo 2
20627596 10.1016/j.bmc.2010.04.080 MCF7 2
20627596 10.1016/j.bmc.2010.04.080 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine