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Compound Detail

CHEMBL4067436

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Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccccc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4067436
Phase Preclinical
Structure Type MOL
InChI Key MREZOHBMPINXNX-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
2.34
ALogP
4
HBA
1
HBD
68.2
PSA (Ų)
0.81
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 C16H14N2O3S
MW 314.37
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.51

Activity Summary

IC50 10 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peregrin
CHEMBL3132741
 IC50 7.19 7.19 65.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 6.66 6.16 220.0 2
Bromodomain-containing protein 1
CHEMBL2176774
 IC50 5.85 5.85 1400.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.77 5.77 1700.0 2
Bromodomain and PHD finger-containing protein 3
CHEMBL3108644
 IC50 5.12 5.12 7600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peregrin IC50 = 65.0 nM 7.19 Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL... 28714688
Peregrin IC50 = 65.0 nM 7.19 Inhibition of human BRPF1 expressed in Escherichia coli BL21 after 1 hr by BROMO... 28068087
Bromodomain-containing protein 9 IC50 = 220.0 nM 6.66 Inhibition of human BRD9 expressed in Escherichia coli BL21 after 1 hr by BROMOs... 28068087
Bromodomain-containing protein 1 IC50 = 1400.0 nM 5.85 Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL... 28714688
Bromodomain-containing protein 1 IC50 = 1400.0 nM 5.85 Inhibition of human BRPF2-BRD1 expressed in Escherichia coli BL21 after 1 hr by ... 28068087
Bromodomain-containing protein 4 IC50 = 1700.0 nM 5.77 Inhibition of human BRD4 isoform long bromodomain 1 (44 to 168 residues) express... 28714688
Bromodomain-containing protein 4 IC50 = 1700.0 nM 5.77 Inhibition of human BRD4-BD1 expressed in Escherichia coli BL21 after 1 hr by BR... 28068087
Bromodomain-containing protein 9 IC50 = 2200.0 nM 5.66 Inhibition of human BRD9 (130 to 259 residues) expressed in Escherichia coli BL2... 28714688
Bromodomain and PHD finger-containing protein 3 IC50 = 7600.0 nM 5.12 Inhibition of human BRPF3 (588 to 701 residues) expressed in Escherichia coli BL... 28714688
Bromodomain and PHD finger-containing protein 3 IC50 = 7600.0 nM 5.12 Inhibition of human BRPF3 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 Bromodomain-containing protein 4 2
28068087 10.1021/acs.jmedchem.6b01583 Bromodomain-containing protein 1 2
28068087 10.1021/acs.jmedchem.6b01583 Bromodomain and PHD finger-containing protein 3 2
28068087 10.1021/acs.jmedchem.6b01583 Bromodomain-containing protein 9 2
28068087 10.1021/acs.jmedchem.6b01583 Peregrin 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

Data from ChEMBL 36 via Core Engine