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Compound Detail

CHEMBL1173257

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O=c1[nH]c2c(cc1S(=O)(=O)c1ccccc1)CCc1ccn(Cc3ccccc3)c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173257
Phase Preclinical
Structure Type MOL
InChI Key FABAWROOYZBNPQ-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
3.82
ALogP
4
HBA
1
HBD
71.9
PSA (Ų)
0.55
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 C24H20N2O3S
MW 416.50
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.82

Activity Summary

IC50 10 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.96 5.925 1100.0 2
MCF7
CHEMBL387
 IC50 5.77 5.585 1700.0 2
LoVo
CHEMBL614721
 IC50 5.66 5.62 2200.0 2
K562
CHEMBL385
 IC50 5.48 5.4 3300.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.26 5.19 5500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 1100.0 nM 5.96 Phototoxicity against human Jurkat cells irradiated with 3.75 J/cm'2 after 72 hr... 20627596
Jurkat IC50 = 1300.0 nM 5.89 Phototoxicity against human Jurkat cells irradiated with 2.5 J/cm'2 after 72 hrs... 20627596
MCF7 IC50 = 1700.0 nM 5.77 Phototoxicity against human MCF7 cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
LoVo IC50 = 2200.0 nM 5.66 Phototoxicity against human LoVo cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
LoVo IC50 = 2600.0 nM 5.58 Phototoxicity against human LoVo cells irradiated with 2.5 J/cm'2 after 72 hrs b... 20627596
K562 IC50 = 3300.0 nM 5.48 Phototoxicity against human K562 cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
MCF7 IC50 = 4000.0 nM 5.4 Phototoxicity against human MCF7 cells irradiated with 2.5 J/cm'2 after 72 hrs b... 20627596
K562 IC50 = 4800.0 nM 5.32 Phototoxicity against human K562 cells irradiated with 2.5 J/cm'2 after 72 hrs b... 20627596
NON-PROTEIN TARGET IC50 = 5500.0 nM 5.26 Phototoxicity against human sNCTC-2544 cells irradiated with 3.75 J/cm'2 after 7... 20627596
NON-PROTEIN TARGET IC50 = 7500.0 nM 5.12 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