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

CHEMBL2181073

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)c1c2c(c(C)n1Cc1ccccc1)-c1c(cc(S(=O)(=O)c3ccccc3)c(=O)n1C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181073
Phase Preclinical
Structure Type MOL
InChI Key WSPHPPSODNFYKW-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
4.32
ALogP
7
HBA
0
HBD
87.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N2O5S
MW 516.62
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.81

Activity Summary

IC50 8 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.89 5.715 1300.0 2
HL-60
CHEMBL383
 IC50 5.58 5.425 2600.0 2
LoVo
CHEMBL614721
 IC50 5.06 4.99 8700.0 2
MCF7
CHEMBL387
 IC50 4.84 4.84 14400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.84 4.84 14300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 1300.0 nM 5.89 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by ... 21397509
HL-60 IC50 = 2600.0 nM 5.58 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MT... 21397509
Jurkat IC50 = 2900.0 nM 5.54 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by M... 21397509
HL-60 IC50 = 5400.0 nM 5.27 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MTT... 21397509
LoVo IC50 = 8700.0 nM 5.06 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MT... 21397509
LoVo IC50 = 12100.0 nM 4.92 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MTT... 21397509
NON-PROTEIN TARGET IC50 = 14300.0 nM 4.84 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human NCTC-2544 cells after 72 hrs ... 21397509
MCF7 IC50 = 14400.0 nM 4.84 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human MCF7 cells after 72 hrs by MT... 21397509

Literature References

PubMed DOI Target Context # Activities
21397509 10.1016/j.bmc.2011.02.023 NON-PROTEIN TARGET 2
21397509 10.1016/j.bmc.2011.02.023 LoVo 2
21397509 10.1016/j.bmc.2011.02.023 MCF7 2
21397509 10.1016/j.bmc.2011.02.023 Jurkat 2
21397509 10.1016/j.bmc.2011.02.023 HL-60 2

Data from ChEMBL 36 via Core Engine