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Compound Detail

CHEMBL4436158

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C=CCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436158
Phase Preclinical
Structure Type MOL
InChI Key VNCNIMOILJQAGJ-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.27
ALogP
3
HBA
1
HBD
58.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
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 -0.81

Activity Summary

IC50 13 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 IC50 7.34 6.17 46.0 4
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 6.96 5.8667 110.0 3
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 5.85 5.85 1400.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.6 5.43 2500.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transcription initiation factor TFIID subunit 1 IC50 = 46.0 nM 7.34 Inhibition of recombinant His-tagged TAF1 bromodomain 2 (unknown origin) after 1... 30289257
Transcription initiation factor TFIID subunit 1 IC50 = 46.0 nM 7.34 Inhibition of recombinant His-tagged TAF1 isoform-2 (unknown origin) using bioti... 27219867
Chromatin remodeling regulator CECR2 IC50 = 110.0 nM 6.96 IC50 Measurements for Inhibitors Using TAF1-BD2 TR-FRET Binding Assay: His/Flag ... -
Bromodomain-containing protein 9 IC50 = 1400.0 nM 5.85 Inhibition of recombinant His-tagged BRD9 (unknown origin) after 10 mins by TR-F... 30289257
Bromodomain-containing protein 9 IC50 = 1400.0 nM 5.85 Displacement of biotinylated JQ1 analog from recombinant His-tagged BRD9 (unknow... 27219867
Bromodomain-containing protein 4 IC50 = 2500.0 nM 5.6 Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 1... 30289257
Bromodomain-containing protein 4 IC50 = 2500.0 nM 5.6 Inhibition of recombinant His-tagged BRD4 bromodomain1 (unknown origin) using bi... 27219867
Chromatin remodeling regulator CECR2 IC50 = 4800.0 nM 5.32 Inhibition of recombinant His-tagged CECR2 (unknown origin) after 10 mins by TR-... 30289257
Chromatin remodeling regulator CECR2 IC50 = 4800.0 nM 5.32 Inhibition of recombinant His-tagged CECR2 (unknown origin) using biotinylated l... 27219867
Bromodomain-containing protein 4 IC50 = 5500.0 nM 5.26 Inhibition of recombinant His-tagged BRD4 bromodomain 2 (unknown origin) after 1... 30289257
Bromodomain-containing protein 4 IC50 = 5500.0 nM 5.26 Inhibition of recombinant His-tagged BRD4 bromodomain2 (unknown origin) using bi... 27219867
Transcription initiation factor TFIID subunit 1 IC50 = 9900.0 nM 5.0 Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 1... 30289257
Transcription initiation factor TFIID subunit 1 IC50 = 9900.0 nM 5.0 Inhibition of recombinant His-tagged TAF1 isoform-1 (unknown origin) using bioti... 27219867

Literature References

PubMed DOI Target Context # Activities
30289257 10.1021/acs.jmedchem.8b01225 Bromodomain-containing protein 4 2
30289257 10.1021/acs.jmedchem.8b01225 Transcription initiation factor TFIID subunit 1 2
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
30289257 10.1021/acs.jmedchem.8b01225 Bromodomain-containing protein 9 1
30289257 10.1021/acs.jmedchem.8b01225 Chromatin remodeling regulator CECR2 1
30289257 10.1021/acs.jmedchem.8b01225 CREB-binding protein 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