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Compound Detail

CHEMBL1173551

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CCOC(=O)c1cc2c(n1Cc1ccc(OC)cc1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173551
Phase Preclinical
Structure Type MOL
InChI Key KLEDUNQZRZMSTG-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
4.01
ALogP
7
HBA
1
HBD
107.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N2O6S
MW 518.59
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.85

Activity Summary

IC50 10 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.16 6.13 700.0 2
K562
CHEMBL385
 IC50 6.05 6.025 900.0 2
LoVo
CHEMBL614721
 IC50 6.0 5.98 1000.0 2
MCF7
CHEMBL387
 IC50 5.89 5.845 1300.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.8 5.76 1600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 700.0 nM 6.16 Phototoxicity against human Jurkat cells irradiated with 3.75 J/cm'2 after 72 hr... 20627596
Jurkat IC50 = 800.0 nM 6.1 Phototoxicity against human Jurkat cells irradiated with 2.5 J/cm'2 after 72 hrs... 20627596
K562 IC50 = 900.0 nM 6.05 Phototoxicity against human K562 cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
K562 IC50 = 1000.0 nM 6.0 Phototoxicity against human K562 cells irradiated with 2.5 J/cm'2 after 72 hrs b... 20627596
LoVo IC50 = 1000.0 nM 6.0 Phototoxicity against human LoVo cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
LoVo IC50 = 1100.0 nM 5.96 Phototoxicity against human LoVo cells irradiated with 2.5 J/cm'2 after 72 hrs b... 20627596
MCF7 IC50 = 1300.0 nM 5.89 Phototoxicity against human MCF7 cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
MCF7 IC50 = 1600.0 nM 5.8 Phototoxicity against human MCF7 cells irradiated with 2.5 J/cm'2 after 72 hrs b... 20627596
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Phototoxicity against human sNCTC-2544 cells irradiated with 3.75 J/cm'2 after 7... 20627596
NON-PROTEIN TARGET IC50 = 1900.0 nM 5.72 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 16
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
20627596 10.1016/j.bmc.2010.04.080 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine