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Compound Detail

CHEMBL2181071

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

Basic Information

ChEMBL ID CHEMBL2181071
Phase Preclinical
Structure Type MOL
InChI Key XZPBKJCPAYBYSS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
2.80
ALogP
6
HBA
1
HBD
98.2
PSA (Ų)
0.65
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 C22H22N2O5S
MW 426.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.89

Activity Summary

IC50 3 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.24 5.24 5800.0 1
Jurkat
CHEMBL397
 IC50 4.9 4.9 12500.0 1
LoVo
CHEMBL614721
 IC50 4.88 4.88 13200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 5800.0 nM 5.24 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MT... 21397509
Jurkat IC50 = 12500.0 nM 4.9 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by ... 21397509
LoVo IC50 = 13200.0 nM 4.88 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human LoVo 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