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Compound Detail

CHEMBL3358350

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O=C(Nc1ccc(S(=O)(=O)NC2CC2)cc1)C1C(C(=O)O)[C@H]2CC[C@@H]1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358350
Phase Preclinical
Structure Type MOL
InChI Key QBHXBGGOGZELFZ-ZUJMUWTESA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
0.94
ALogP
5
HBA
3
HBD
121.8
PSA (Ų)
0.68
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 C17H20N2O6S
MW 380.42
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.05

Activity Summary

IC50 5 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.68 4.68 20900.0 1
HepG2
CHEMBL395
 IC50 4.58 4.58 26200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.55 4.55 28300.0 1
A549
CHEMBL392
 IC50 4.46 4.46 34300.0 1
ADMET
CHEMBL612558
 IC50 4.28 4.28 52100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 20900.0 nM 4.68 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 25466711
HepG2 IC50 = 26200.0 nM 4.58 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 25466711
NON-PROTEIN TARGET IC50 = 28300.0 nM 4.55 Cytotoxicity against human HCT8 cells after 48 hrs by MTT assay 25466711
A549 IC50 = 34300.0 nM 4.46 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 25466711
ADMET IC50 = 52100.0 nM 4.28 Cytotoxicity against human WI38 cells after 48 hrs by MTT assay 25466711

Literature References

PubMed DOI Target Context # Activities
25466711 10.1016/j.bmcl.2014.11.032 A549 1
25466711 10.1016/j.bmcl.2014.11.032 HepG2 1
25466711 10.1016/j.bmcl.2014.11.032 HeLa 1
25466711 10.1016/j.bmcl.2014.11.032 NON-PROTEIN TARGET 1
25466711 10.1016/j.bmcl.2014.11.032 ADMET 1
25466711 10.1016/j.bmcl.2014.11.032 No relevant target 1

Data from ChEMBL 36 via Core Engine