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Compound Detail

CHEMBL3787298

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Cc1ccc(S(=O)(=O)N2N=C(c3cc4ccccc4oc3=O)CC2c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3787298
Phase Preclinical
Structure Type MOL
InChI Key ZFWLLVQEETXAIT-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
4.64
ALogP
5
HBA
0
HBD
80.0
PSA (Ų)
0.43
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 C25H20N2O4S
MW 444.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.93

Activity Summary

IC50 3 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcap37
CHEMBL613842
 IC50 4.52 4.52 30300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.31 4.305 48550.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcap37 IC50 = 30300.0 nM 4.52 Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay 26900656
NON-PROTEIN TARGET IC50 = 48550.0 nM 4.31 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 26900656
NON-PROTEIN TARGET IC50 = 50170.0 nM 4.3 Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay 26900656

Literature References

PubMed DOI Target Context # Activities
26900656 10.1016/j.ejmech.2016.02.009 NON-PROTEIN TARGET 2
26900656 10.1016/j.ejmech.2016.02.009 HepG2 1
26900656 10.1016/j.ejmech.2016.02.009 Bcap37 1

Data from ChEMBL 36 via Core Engine