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Compound Detail

CHEMBL4436408

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CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436408
Phase Preclinical
Structure Type MOL
InChI Key YHMNROQTPUKNLA-UHFFFAOYSA-N
13
Targets
23
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
2.24
ALogP
3
HBA
1
HBD
58.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3O2
MW 295.34
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.94

Activity Summary

IC50 23 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 7.28 6.8533 53.0 3
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 IC50 7.23 6.335 59.0 4
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.19 7.115 65.0 4
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 6.62 6.62 240.0 2
Histone acetyltransferase p300
CHEMBL3784
 IC50 6.57 6.57 270.0 1
CREB-binding protein
CHEMBL5747
 IC50 6.25 6.25 560.0 2
Bromodomain adjacent to zinc finger domain protein 2A
CHEMBL3108642
 IC50 6.06 6.06 880.0 1
Transcription intermediary factor 1-alpha
CHEMBL3108638
 IC50 6.04 6.04 910.0 1
Peregrin
CHEMBL3132741
 IC50 5.82 5.82 1500.0 1
Bromodomain adjacent to zinc finger domain protein 2B
CHEMBL1741220
 IC50 5.44 5.44 3600.0 1
Probable global transcription activator SNF2L2
CHEMBL2362979
 IC50 5.17 5.17 6700.0 1
Protein polybromo-1
CHEMBL1795184
 IC50 5.12 5.12 7600.0 1
Transcription activator BRG1
CHEMBL3085620
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 9 IC50 = 53.0 nM 7.28 BRD9 AlphaLisa Binding Assay: His/Flag epitope tagged BRD9134-239 was cloned, ex... -
Transcription initiation factor TFIID subunit 1 IC50 = 59.0 nM 7.23 Inhibition of recombinant His-tagged TAF1 bromodomain 2 (unknown origin) after 1... 30289257
Transcription initiation factor TFIID subunit 1 IC50 = 59.0 nM 7.23 Inhibition of recombinant His-tagged TAF1 isoform-2 (unknown origin) using bioti... 27219867
Bromodomain-containing protein 4 IC50 = 65.0 nM 7.19 Inhibition of recombinant His-tagged BRD4 bromodomain 2 (unknown origin) after 1... 30289257
Bromodomain-containing protein 4 IC50 = 65.0 nM 7.19 Inhibition of recombinant His-tagged BRD4 bromodomain2 (unknown origin) using bi... 27219867
Bromodomain-containing protein 4 IC50 = 92.0 nM 7.04 Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 1... 30289257
Bromodomain-containing protein 4 IC50 = 92.0 nM 7.04 Inhibition of recombinant His-tagged BRD4 bromodomain1 (unknown origin) using bi... 27219867
Bromodomain-containing protein 9 IC50 = 230.0 nM 6.64 Inhibition of recombinant His-tagged BRD9 (unknown origin) after 10 mins by TR-F... 30289257
Bromodomain-containing protein 9 IC50 = 230.0 nM 6.64 Displacement of biotinylated JQ1 analog from recombinant His-tagged BRD9 (unknow... 27219867
Chromatin remodeling regulator CECR2 IC50 = 240.0 nM 6.62 Inhibition of recombinant His-tagged CECR2 (unknown origin) after 10 mins by TR-... 30289257
Chromatin remodeling regulator CECR2 IC50 = 240.0 nM 6.62 Inhibition of recombinant His-tagged CECR2 (unknown origin) using biotinylated l... 27219867
Histone acetyltransferase p300 IC50 = 270.0 nM 6.57 Binding affinity to human partial length EP300 expressed in bacterial expression... 27219867
CREB-binding protein IC50 = 560.0 nM 6.25 Inhibition of recombinant His-tagged CBP (unknown origin) after 10 mins by TR-FR... 30289257
CREB-binding protein IC50 = 560.0 nM 6.25 Displacement of biotinylated JQ1 analog from recombinant His-tagged CBP (unknown... 27219867
Bromodomain adjacent to zinc finger domain protein 2A IC50 = 880.0 nM 6.06 Binding affinity to human partial length BAZ2A expressed in bacterial expression... 27219867
Transcription intermediary factor 1-alpha IC50 = 910.0 nM 6.04 Binding affinity to human partial length TRIM24 expressed in bacterial expressio... 27219867
Peregrin IC50 = 1500.0 nM 5.82 Displacement of biotinylated JQ1 analog from recombinant His-tagged BRPF1 (unkno... 27219867
Transcription initiation factor TFIID subunit 1 IC50 = 3600.0 nM 5.44 Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 1... 30289257
Bromodomain adjacent to zinc finger domain protein 2B IC50 = 3600.0 nM 5.44 Binding affinity to human partial length BAZ2B expressed in bacterial expression... 27219867
Transcription initiation factor TFIID subunit 1 IC50 = 3600.0 nM 5.44 Inhibition of recombinant His-tagged TAF1 isoform-1 (unknown origin) using bioti... 27219867

Literature References

PubMed DOI Target Context # Activities
27219867 10.1021/acs.jmedchem.6b00264 Chromatin remodeling regulator CECR2 5
27219867 10.1021/acs.jmedchem.6b00264 Bromodomain-containing protein 9 4
30289257 10.1021/acs.jmedchem.8b01225 Transcription initiation factor TFIID subunit 1 2
27219867 10.1021/acs.jmedchem.6b00264 Bromodomain-containing protein 4 2
27219867 10.1021/acs.jmedchem.6b00264 Transcription initiation factor TFIID subunit 1 2
27219867 10.1021/acs.jmedchem.6b00264 Unchecked 2
30289257 10.1021/acs.jmedchem.8b01225 Bromodomain-containing protein 4 2
27219867 10.1021/acs.jmedchem.6b00264 Bromodomain adjacent to zinc finger domain protein 2A 1
27219867 10.1021/acs.jmedchem.6b00264 Transcription intermediary factor 1-alpha 1
27219867 10.1021/acs.jmedchem.6b00264 Histone acetyltransferase p300 1
27219867 10.1021/acs.jmedchem.6b00264 Bromodomain adjacent to zinc finger domain protein 2B 1
27219867 10.1021/acs.jmedchem.6b00264 Protein polybromo-1 1
27219867 10.1021/acs.jmedchem.6b00264 Probable global transcription activator SNF2L2 1
27219867 10.1021/acs.jmedchem.6b00264 Transcription activator BRG1 1
30289257 10.1021/acs.jmedchem.8b01225 CREB-binding protein 1
30289257 10.1021/acs.jmedchem.8b01225 Chromatin remodeling regulator CECR2 1
30289257 10.1021/acs.jmedchem.8b01225 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