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Compound Detail

CHEMBL3956488

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COc1ccc(NS(=O)(=O)c2ccc3c(c2)c2cc(CO)ccc2n3C)c(OC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3956488
Phase Preclinical
Structure Type MOL
InChI Key WTQUKRPHYLGONN-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
3.04
ALogP
7
HBA
2
HBD
102.7
PSA (Ų)
0.49
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 C21H21N3O5S
MW 427.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.19

Activity Summary

IC50 4 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.96 6.2375 110.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 110.0 nM 6.96 Antiproliferative activity against human HepG2 assessed as reduction in cell via... 27919655
NON-PROTEIN TARGET IC50 = 870.0 nM 6.06 Antiproliferative activity against human MCF7 assessed as reduction in cell viab... 27919655
NON-PROTEIN TARGET IC50 = 910.0 nM 6.04 Antiproliferative activity against human MIAPaCa2 assessed as reduction in cell ... 27919655
NON-PROTEIN TARGET IC50 = 1280.0 nM 5.89 Antiproliferative activity against human Bel7402 assessed as reduction in cell v... 27919655

Literature References

PubMed DOI Target Context # Activities
27919655 10.1016/j.bmcl.2016.11.068 NON-PROTEIN TARGET 4
27919655 10.1016/j.bmcl.2016.11.068 No relevant target 2

Data from ChEMBL 36 via Core Engine