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Compound Detail

CHEMBL4440829

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C=CCCn1cc(-c2cnc(OCC)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440829
Phase Preclinical
Structure Type MOL
InChI Key KWYIXQZKANFDQR-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.84
ALogP
6
HBA
1
HBD
89.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N4O4
MW 422.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.10

Activity Summary

IC50 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 IC50 8.4 6.84 4.0 2
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 6.23 6.23 590.0 1
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 5.8 5.8 1600.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.2 5.16 6300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transcription initiation factor TFIID subunit 1 IC50 = 4.0 nM 8.4 Inhibition of recombinant His-tagged TAF1 bromodomain 2 (unknown origin) after 1... 30289257
Chromatin remodeling regulator CECR2 IC50 = 590.0 nM 6.23 Inhibition of recombinant His-tagged CECR2 (unknown origin) after 10 mins by TR-... 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
Transcription initiation factor TFIID subunit 1 IC50 = 5300.0 nM 5.28 Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 1... 30289257
Bromodomain-containing protein 4 IC50 = 6300.0 nM 5.2 Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 1... 30289257
Bromodomain-containing protein 4 IC50 = 7600.0 nM 5.12 Inhibition of recombinant His-tagged BRD4 bromodomain 2 (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