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Compound Detail

CHEMBL4080511

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CCc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080511
Phase Preclinical
Structure Type MOL
InChI Key SFLJDWKPAAAKBU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
2.77
ALogP
5
HBA
1
HBD
92.0
PSA (Ų)
0.77
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 C19H17N3O3S
MW 367.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.67

Activity Summary

IC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peregrin
CHEMBL3132741
 IC50 6.75 6.75 180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peregrin IC50 = 180.0 nM 6.75 Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL... 28714688
Peregrin IC50 = 180.0 nM 6.75 Inhibition of human BRPF1 expressed in Escherichia coli BL21 after 1 hr by BROMO... 28068087

Literature References

PubMed DOI Target Context # Activities
28714688 10.1021/acs.jmedchem.7b00611 Peregrin 2
28068087 10.1021/acs.jmedchem.6b01583 Peregrin 2
28068087 10.1021/acs.jmedchem.6b01583 Bromodomain-containing protein 1 1

Data from ChEMBL 36 via Core Engine