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Compound Detail

CHEMBL4483679

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C=CCCn1cc(-c2cc(F)cc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4483679
Phase Preclinical
Structure Type MOL
InChI Key IFILOJYOQZJYIC-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
3.18
ALogP
4
HBA
1
HBD
67.3
PSA (Ų)
0.67
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 C22H22FN3O3
MW 395.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.16

Activity Summary

IC50 7 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 IC50 7.77 6.295 17.0 2
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 7.7 6.68 20.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.92 5.61 1200.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transcription initiation factor TFIID subunit 1 IC50 = 17.0 nM 7.77 Inhibition of recombinant His-tagged TAF1 bromodomain 2 (unknown origin) after 1... 30289257
Chromatin remodeling regulator CECR2 IC50 = 20.0 nM 7.7 IC50 Measurements for Inhibitors Using TAF1-BD2 TR-FRET Binding Assay: His/Flag ... -
Bromodomain-containing protein 4 IC50 = 1200.0 nM 5.92 Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 1... 30289257
Bromodomain-containing protein 9 IC50 = 1600.0 nM 5.8 Inhibition of recombinant His-tagged BRD9 (unknown origin) after 10 mins by TR-F... 30289257
Chromatin remodeling regulator CECR2 IC50 = 2200.0 nM 5.66 Inhibition of recombinant His-tagged CECR2 (unknown origin) after 10 mins by TR-... 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 = 15000.0 nM 4.82 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