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Compound Detail

CHEMBL4553271

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Cn1ccc2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4553271
Phase Preclinical
Structure Type MOL
InChI Key ZLKWLYKVKAVOMD-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

148.2
MW (Da)
0.87
ALogP
2
HBA
1
HBD
37.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H8N2O
MW 148.16
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness -0.28

Activity Summary

IC50 8 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.12 4.93 7500.0 2
CREB-binding protein
CHEMBL5747
 IC50 4.93 4.93 11800.0 1
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 4.86 4.86 13700.0 1
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 IC50 4.62 4.515 23700.0 2
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 4.37 4.37 42800.0 1
Peregrin
CHEMBL3132741
 IC50 4.27 4.27 53800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 7500.0 nM 5.12 Inhibition of recombinant His-tagged BRD4 bromodomain2 (unknown origin) using bi... 27219867
CREB-binding protein IC50 = 11800.0 nM 4.93 Displacement of biotinylated JQ1 analog from recombinant His-tagged CBP (unknown... 27219867
Bromodomain-containing protein 9 IC50 = 13700.0 nM 4.86 Displacement of biotinylated JQ1 analog from recombinant His-tagged BRD9 (unknow... 27219867
Bromodomain-containing protein 4 IC50 = 18400.0 nM 4.74 Inhibition of recombinant His-tagged BRD4 bromodomain1 (unknown origin) using bi... 27219867
Transcription initiation factor TFIID subunit 1 IC50 = 23700.0 nM 4.62 Inhibition of recombinant His-tagged TAF1 isoform-2 (unknown origin) using bioti... 27219867
Transcription initiation factor TFIID subunit 1 IC50 = 38900.0 nM 4.41 Inhibition of recombinant His-tagged TAF1 isoform-1 (unknown origin) using bioti... 27219867
Chromatin remodeling regulator CECR2 IC50 = 42800.0 nM 4.37 Inhibition of recombinant His-tagged CECR2 (unknown origin) using biotinylated l... 27219867
Peregrin IC50 = 53800.0 nM 4.27 Displacement of biotinylated JQ1 analog from recombinant His-tagged BRPF1 (unkno... 27219867

Literature References

PubMed DOI Target Context # Activities
27219867 10.1021/acs.jmedchem.6b00264 Transcription initiation factor TFIID subunit 1 2
27219867 10.1021/acs.jmedchem.6b00264 Bromodomain-containing protein 4 2
27219867 10.1021/acs.jmedchem.6b00264 Chromatin remodeling regulator CECR2 1
27219867 10.1021/acs.jmedchem.6b00264 Bromodomain-containing protein 9 1
27219867 10.1021/acs.jmedchem.6b00264 Peregrin 1
27219867 10.1021/acs.jmedchem.6b00264 CREB-binding protein 1

Data from ChEMBL 36 via Core Engine