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Compound Detail

CHEMBL4293110

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O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2/C1=N/NC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293110
Phase Preclinical
Structure Type MOL
InChI Key HJLABLAGBOSNKH-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
0.79
ALogP
6
HBA
2
HBD
117.2
PSA (Ų)
0.72
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 C19H18N4O5S
MW 414.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.91

Activity Summary

IC50 5 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.74 4.74 18120.0 1
HCT-116
CHEMBL394
 IC50 4.54 4.54 28910.0 1
Unchecked
CHEMBL612545
 IC50 4.44 4.44 36210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 18120.0 nM 4.74 Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay 30096580
HCT-116 IC50 = 28910.0 nM 4.54 Cytotoxicity against human HCT116 cells after 24 hrs by SRB assay 30096580
Unchecked IC50 = 36210.0 nM 4.44 Cytotoxicity against human Caco cells after 24 hrs by SRB assay 30096580

Literature References

PubMed DOI Target Context # Activities
30096580 10.1016/j.ejmech.2018.06.061 MCF7 1
30096580 10.1016/j.ejmech.2018.06.061 Unchecked 1
30096580 10.1016/j.ejmech.2018.06.061 HCT-116 1
30096580 10.1016/j.ejmech.2018.06.061 HepG2 1
30096580 10.1016/j.ejmech.2018.06.061 WI-38 1

Data from ChEMBL 36 via Core Engine