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Compound Detail

CHEMBL4519632

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C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4519632
Phase Preclinical
Structure Type MOL
InChI Key RJEMCUZKQLRUIS-SNAWJCMRSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.27
ALogP
3
HBA
1
HBD
58.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O2
MW 335.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.77

Activity Summary

IC50 10 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 6.8 6.8 160.0 2
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 6.39 5.815 410.0 2
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 IC50 6.39 5.815 410.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.34 6.095 460.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 9 IC50 = 160.0 nM 6.8 Displacement of biotinylated JQ1 analog from recombinant His-tagged BRD9 (unknow... 27219867
Bromodomain-containing protein 9 IC50 = 160.0 nM 6.8 Displacement of biotinylated small-molecule ligand from recombinant His-tagged B... 28606761
Transcription initiation factor TFIID subunit 1 IC50 = 410.0 nM 6.39 Inhibition of recombinant His-tagged TAF1 isoform-2 (unknown origin) using bioti... 27219867
Chromatin remodeling regulator CECR2 IC50 = 410.0 nM 6.39 Displacement of biotinylated small-molecule ligand from recombinant His-tagged C... 28606761
Bromodomain-containing protein 4 IC50 = 460.0 nM 6.34 Inhibition of recombinant His-tagged BRD4 bromodomain1 (unknown origin) using bi... 27219867
Bromodomain-containing protein 4 IC50 = 460.0 nM 6.34 Displacement of biotinylated small-molecule ligand from recombinant His-tagged B... 28606761
Bromodomain-containing protein 4 IC50 = 1400.0 nM 5.85 Inhibition of recombinant His-tagged BRD4 bromodomain2 (unknown origin) using bi... 27219867
Bromodomain-containing protein 4 IC50 = 1400.0 nM 5.85 Displacement of biotinylated small-molecule ligand from recombinant His-tagged B... 28606761
Chromatin remodeling regulator CECR2 IC50 = 5700.0 nM 5.24 Inhibition of recombinant His-tagged CECR2 (unknown origin) using biotinylated l... 27219867
Transcription initiation factor TFIID subunit 1 IC50 = 5700.0 nM 5.24 Displacement of biotinylated small-molecule ligand from recombinant His-tagged T... 28606761

Literature References

PubMed DOI Target Context # Activities
27219867 10.1021/acs.jmedchem.6b00264 Bromodomain-containing protein 9 4
27219867 10.1021/acs.jmedchem.6b00264 Chromatin remodeling regulator CECR2 2
27219867 10.1021/acs.jmedchem.6b00264 Transcription initiation factor TFIID subunit 1 2
27219867 10.1021/acs.jmedchem.6b00264 Bromodomain-containing protein 4 2
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain-containing protein 4 2
28606761 10.1016/j.bmcl.2017.05.063 Transcription initiation factor TFIID subunit 1 2
27219867 10.1021/acs.jmedchem.6b00264 Peregrin 1
27219867 10.1021/acs.jmedchem.6b00264 CREB-binding protein 1
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain-containing protein 9 1
28606761 10.1016/j.bmcl.2017.05.063 Chromatin remodeling regulator CECR2 1
28606761 10.1016/j.bmcl.2017.05.063 CREB-binding protein 1
28606761 10.1016/j.bmcl.2017.05.063 Peregrin 1

Data from ChEMBL 36 via Core Engine