Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4448723

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CCCn1cc(-c2cc(C#N)cc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448723
Phase Preclinical
Structure Type MOL
InChI Key CHEXYSJBKQQXIF-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
2.92
ALogP
5
HBA
1
HBD
91.1
PSA (Ų)
0.66
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 C23H22N4O3
MW 402.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.19

Activity Summary

IC50 7 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 IC50 7.82 6.455 15.0 2
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 7.68 7.07 21.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.75 5.525 1800.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transcription initiation factor TFIID subunit 1 IC50 = 15.0 nM 7.82 Inhibition of recombinant His-tagged TAF1 bromodomain 2 (unknown origin) after 1... 30289257
Chromatin remodeling regulator CECR2 IC50 = 21.0 nM 7.68 IC50 Measurements for Inhibitors Using TAF1-BD2 TR-FRET Binding Assay: His/Flag ... -
Chromatin remodeling regulator CECR2 IC50 = 350.0 nM 6.46 Inhibition of recombinant His-tagged CECR2 (unknown origin) after 10 mins by TR-... 30289257
Bromodomain-containing protein 4 IC50 = 1800.0 nM 5.75 Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 1... 30289257
Bromodomain-containing protein 9 IC50 = 3000.0 nM 5.52 Inhibition of recombinant His-tagged BRD9 (unknown origin) after 10 mins by TR-F... 30289257
Bromodomain-containing protein 4 IC50 = 5000.0 nM 5.3 Inhibition of recombinant His-tagged BRD4 bromodomain 2 (unknown origin) after 1... 30289257
Transcription initiation factor TFIID subunit 1 IC50 = 8100.0 nM 5.09 Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 1... 30289257

Literature References

PubMed DOI Target Context # Activities
30289257 10.1021/acs.jmedchem.8b01225 Transcription initiation factor TFIID subunit 1 2
30289257 10.1021/acs.jmedchem.8b01225 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

Data from ChEMBL 36 via Core Engine