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Compound Detail

CHEMBL1173460

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COc1ccc(Cn2ccc3c2-c2[nH]c(=O)c(S(=O)(=O)c4ccccc4)cc2CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173460
Phase Preclinical
Structure Type MOL
InChI Key UYAYDSXRLZEMBQ-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
3.83
ALogP
5
HBA
1
HBD
81.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N2O4S
MW 446.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.81

Activity Summary

IC50 10 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.92 5.86 1200.0 2
MCF7
CHEMBL387
 IC50 5.75 5.565 1800.0 2
LoVo
CHEMBL614721
 IC50 5.7 5.625 2000.0 2
K562
CHEMBL385
 IC50 5.6 5.555 2500.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.57 5.47 2700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 1200.0 nM 5.92 Phototoxicity against human Jurkat cells irradiated with 3.75 J/cm'2 after 72 hr... 20627596
Jurkat IC50 = 1600.0 nM 5.8 Phototoxicity against human Jurkat cells irradiated with 2.5 J/cm'2 after 72 hrs... 20627596
MCF7 IC50 = 1800.0 nM 5.75 Phototoxicity against human MCF7 cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
LoVo IC50 = 2000.0 nM 5.7 Phototoxicity against human LoVo cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
K562 IC50 = 2500.0 nM 5.6 Phototoxicity against human K562 cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 Phototoxicity against human sNCTC-2544 cells irradiated with 3.75 J/cm'2 after 7... 20627596
LoVo IC50 = 2800.0 nM 5.55 Phototoxicity against human LoVo cells irradiated with 2.5 J/cm'2 after 72 hrs b... 20627596
K562 IC50 = 3100.0 nM 5.51 Phototoxicity against human K562 cells irradiated with 2.5 J/cm'2 after 72 hrs b... 20627596
MCF7 IC50 = 4200.0 nM 5.38 Phototoxicity against human MCF7 cells irradiated with 2.5 J/cm'2 after 72 hrs b... 20627596
NON-PROTEIN TARGET IC50 = 4300.0 nM 5.37 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