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Compound Detail

CHEMBL2177144

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CCOC(=O)c1[nH]c(C)c2c1CCc1cc(S(=O)(=O)c3ccccc3)c(=O)[nH]c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177144
Phase Preclinical
Structure Type MOL
InChI Key QFLWFLHTGAIFAX-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
2.79
ALogP
5
HBA
2
HBD
109.1
PSA (Ų)
0.64
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 C21H20N2O5S
MW 412.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.84

Activity Summary

IC50 7 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.04 4.95 9100.0 2
Jurkat
CHEMBL397
 IC50 5.0 4.875 10000.0 2
LoVo
CHEMBL614721
 IC50 4.87 4.815 13600.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 9100.0 nM 5.04 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MT... 21397509
Jurkat IC50 = 10000.0 nM 5.0 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by ... 21397509
LoVo IC50 = 13600.0 nM 4.87 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MT... 21397509
HL-60 IC50 = 13700.0 nM 4.86 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MTT... 21397509
NON-PROTEIN TARGET IC50 = 15000.0 nM 4.82 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human NCTC-2544 cells after 72 hrs ... 21397509
LoVo IC50 = 17500.0 nM 4.76 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MTT... 21397509
Jurkat IC50 = 18000.0 nM 4.75 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by M... 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