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Compound Detail

CHEMBL4635329

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COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1[C@H](C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4635329
Phase Preclinical
Structure Type MOL
InChI Key ZYJNOYAZLFPWBD-MRXNPFEDSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
5.62
ALogP
7
HBA
0
HBD
75.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N4O3
MW 442.52
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.98

Activity Summary

IC50 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.0 7.7 10.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 8.0 7.9 10.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 7.9 7.65 12.6 2
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 7.6 7.05 25.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 IC50 = 10.0 nM 8.0 Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged hu... 32787145
Bromodomain-containing protein 4 IC50 = 10.0 nM 8.0 Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged hu... 32787145
Bromodomain-containing protein 2 IC50 = 12.59 nM 7.9 Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged hu... 32787145
Bromodomain-containing protein 3 IC50 = 15.85 nM 7.8 Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged hu... 32787145
Bromodomain testis-specific protein IC50 = 25.12 nM 7.6 Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged hu... 32787145
Bromodomain-containing protein 2 IC50 = 39.81 nM 7.4 Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged hu... 32787145
Bromodomain-containing protein 4 IC50 = 39.81 nM 7.4 Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged hu... 32787145
Bromodomain testis-specific protein IC50 = 316.23 nM 6.5 Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged hu... 32787145

Literature References

PubMed DOI Target Context # Activities
32787145 10.1021/acs.jmedchem.0c00566 Bromodomain-containing protein 4 3
32787145 10.1021/acs.jmedchem.0c00566 Unchecked 3
32787145 10.1021/acs.jmedchem.0c00566 Bromodomain-containing protein 2 2
32787145 10.1021/acs.jmedchem.0c00566 Bromodomain-containing protein 3 2
32787145 10.1021/acs.jmedchem.0c00566 Bromodomain testis-specific protein 2

Data from ChEMBL 36 via Core Engine