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Compound Detail

CHEMBL519788

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CC(=O)c1ccc(S(=O)(=O)NC(C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519788
Phase Preclinical
Structure Type MOL
InChI Key QKYBSXHZTNRHEY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
2.61
ALogP
7
HBA
3
HBD
137.8
PSA (Ų)
0.46
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 C22H21NO7S
MW 443.48
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.14

Activity Summary

IC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.96 6.96 110.0 1
HeLa
CHEMBL399
 IC50 5.42 5.42 3820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 110.0 nM 6.96 Cytotoxicity against human HL60 cells by MTT assay 19111464
HeLa IC50 = 3820.0 nM 5.42 Cytotoxicity agaisnt human HeLa cells by SRB assay 19111464

Literature References

PubMed DOI Target Context # Activities
19111464 10.1016/j.bmcl.2008.12.032 HeLa 1
19111464 10.1016/j.bmcl.2008.12.032 HL-60 1

Data from ChEMBL 36 via Core Engine