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Compound Detail

CHEMBL4468549

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C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3nc[nH]c3c2)c2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468549
Phase Preclinical
Structure Type MOL
InChI Key PGRPAJVQVRBFEA-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
2.92
ALogP
5
HBA
2
HBD
96.0
PSA (Ų)
0.49
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 C23H23N5O3
MW 417.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.92

Activity Summary

IC50 7 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 IC50 7.8 6.515 16.0 2
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 7.68 6.885 21.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 5.66 5.66 2200.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.64 5.5 2300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transcription initiation factor TFIID subunit 1 IC50 = 16.0 nM 7.8 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 = 820.0 nM 6.09 Inhibition of recombinant His-tagged CECR2 (unknown origin) after 10 mins by TR-... 30289257
Bromodomain-containing protein 9 IC50 = 2200.0 nM 5.66 Inhibition of recombinant His-tagged BRD9 (unknown origin) after 10 mins by TR-F... 30289257
Bromodomain-containing protein 4 IC50 = 2300.0 nM 5.64 Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 1... 30289257
Bromodomain-containing protein 4 IC50 = 4400.0 nM 5.36 Inhibition of recombinant His-tagged BRD4 bromodomain 2 (unknown origin) after 1... 30289257
Transcription initiation factor TFIID subunit 1 IC50 = 5900.0 nM 5.23 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
30289257 10.1021/acs.jmedchem.8b01225 Unchecked 1

Data from ChEMBL 36 via Core Engine