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Compound Detail

CHEMBL4076056

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Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076056
Phase Preclinical
Structure Type MOL
InChI Key VXXXPCKZPJGNGK-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.21
ALogP
5
HBA
1
HBD
92.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13N3O3S
MW 339.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.75

Activity Summary

IC50 10 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peregrin
CHEMBL3132741
 IC50 7.37 7.37 43.0 2
Bromodomain-containing protein 1
CHEMBL2176774
 IC50 6.7 6.7 200.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 6.04 6.04 910.0 2
Bromodomain and PHD finger-containing protein 3
CHEMBL3108644
 IC50 6.0 6.0 1000.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.55 5.55 2800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peregrin IC50 = 43.0 nM 7.37 Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL... 28714688
Peregrin IC50 = 43.0 nM 7.37 Inhibition of human BRPF1 expressed in Escherichia coli BL21 after 1 hr by BROMO... 28068087
Bromodomain-containing protein 1 IC50 = 200.0 nM 6.7 Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL... 28714688
Bromodomain-containing protein 1 IC50 = 200.0 nM 6.7 Inhibition of human BRPF2-BRD1 expressed in Escherichia coli BL21 after 1 hr by ... 28068087
Bromodomain-containing protein 9 IC50 = 910.0 nM 6.04 Inhibition of human BRD9 (130 to 259 residues) expressed in Escherichia coli BL2... 28714688
Bromodomain-containing protein 9 IC50 = 910.0 nM 6.04 Inhibition of human BRD9 expressed in Escherichia coli BL21 after 1 hr by BROMOs... 28068087
Bromodomain and PHD finger-containing protein 3 IC50 = 1000.0 nM 6.0 Inhibition of human BRPF3 (588 to 701 residues) expressed in Escherichia coli BL... 28714688
Bromodomain and PHD finger-containing protein 3 IC50 = 1000.0 nM 6.0 Inhibition of human BRPF3 expressed in Escherichia coli BL21 after 1 hr by BROMO... 28068087
Bromodomain-containing protein 4 IC50 = 2800.0 nM 5.55 Inhibition of human BRD4 isoform long bromodomain 1 (44 to 168 residues) express... 28714688
Bromodomain-containing protein 4 IC50 = 2800.0 nM 5.55 Inhibition of human BRD4-BD1 expressed in Escherichia coli BL21 after 1 hr by BR... 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 4 2
28068087 10.1021/acs.jmedchem.6b01583 Bromodomain-containing protein 1 2
28068087 10.1021/acs.jmedchem.6b01583 Bromodomain-containing protein 9 2
28714688 10.1021/acs.jmedchem.7b00611 Bromodomain-containing protein 4 1
28714688 10.1021/acs.jmedchem.7b00611 Bromodomain-containing protein 9 1
28714688 10.1021/acs.jmedchem.7b00611 Bromodomain and PHD finger-containing protein 3 1
28714688 10.1021/acs.jmedchem.7b00611 Bromodomain-containing protein 1 1
28068087 10.1021/acs.jmedchem.6b01583 Bromodomain and PHD finger-containing protein 3 1

Data from ChEMBL 36 via Core Engine