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Compound Detail

CHEMBL3947823

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COC(=O)c1ccc2c3cc(S(=O)(=O)Nc4ccc(OC)nc4OC)ccc3n(C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3947823
Phase Preclinical
Structure Type MOL
InChI Key SYYFRRGJYZVWIB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
3.33
ALogP
8
HBA
1
HBD
108.8
PSA (Ų)
0.44
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 C22H21N3O6S
MW 455.49
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.14 5.14 7220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 7220.0 nM 5.14 Antiproliferative activity against human HepG2 assessed as reduction in cell via... 27919655

Literature References

PubMed DOI Target Context # Activities
27919655 10.1016/j.bmcl.2016.11.068 No relevant target 2
27919655 10.1016/j.bmcl.2016.11.068 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine