Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1173675

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOC(=O)c1cc2c(n1Cc1ccccc1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173675
Phase Preclinical
Structure Type MOL
InChI Key SYKFGZBLQDSXDJ-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
4.00
ALogP
6
HBA
1
HBD
98.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N2O5S
MW 488.57
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.85

Activity Summary

IC50 10 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.22 6.135 600.0 2
Jurkat
CHEMBL397
 IC50 6.22 6.16 600.0 2
MCF7
CHEMBL387
 IC50 6.1 6.075 800.0 2
LoVo
CHEMBL614721
 IC50 6.1 6.075 800.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 5.98 1000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 600.0 nM 6.22 Phototoxicity against human Jurkat cells irradiated with 3.75 J/cm'2 after 72 hr... 20627596
K562 IC50 = 600.0 nM 6.22 Phototoxicity against human K562 cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
Jurkat IC50 = 800.0 nM 6.1 Phototoxicity against human Jurkat cells irradiated with 2.5 J/cm'2 after 72 hrs... 20627596
LoVo IC50 = 800.0 nM 6.1 Phototoxicity against human LoVo cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
MCF7 IC50 = 800.0 nM 6.1 Phototoxicity against human MCF7 cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
K562 IC50 = 900.0 nM 6.05 Phototoxicity against human K562 cells irradiated with 2.5 J/cm'2 after 72 hrs b... 20627596
LoVo IC50 = 900.0 nM 6.05 Phototoxicity against human LoVo cells irradiated with 2.5 J/cm'2 after 72 hrs b... 20627596
MCF7 IC50 = 900.0 nM 6.05 Phototoxicity against human MCF7 cells irradiated with 2.5 J/cm'2 after 72 hrs b... 20627596
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Phototoxicity against human sNCTC-2544 cells irradiated with 3.75 J/cm'2 after 7... 20627596
NON-PROTEIN TARGET IC50 = 1100.0 nM 5.96 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