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Compound Detail

CHEMBL4068981

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COc1cc(C#N)ccc1S(=O)(=O)N(C)c1ccc2c(c1)cc(C)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068981
Phase Preclinical
Structure Type MOL
InChI Key CYGPGDIEHJBXQV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
2.55
ALogP
6
HBA
0
HBD
92.4
PSA (Ų)
0.67
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 C20H19N3O4S
MW 397.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.52

Activity Summary

IC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peregrin
CHEMBL3132741
 IC50 7.28 7.28 52.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peregrin IC50 = 52.0 nM 7.28 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