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Compound Detail

CHEMBL4073708

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CCc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3OC)ccc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4073708
Phase Preclinical
Structure Type MOL
InChI Key XYSAFIGWCJFZPU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
2.78
ALogP
6
HBA
1
HBD
101.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O4S
MW 397.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.70

Activity Summary

IC50 1 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peregrin
CHEMBL3132741
 IC50 7.03 7.03 93.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peregrin IC50 = 93.0 nM 7.03 Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL... 28714688

Literature References

PubMed DOI Target Context # Activities
28714688 10.1021/acs.jmedchem.7b00611 Peregrin 2

Data from ChEMBL 36 via Core Engine