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Compound Detail

CHEMBL3924330

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CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2[C@H]2CCOC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3924330
Phase Preclinical
Structure Type MOL
InChI Key ZNIQPKLUCOYTFF-IBGZPJMESA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
2.89
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N6O2
MW 406.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.64

Activity Summary

IC50 7 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CREB-binding protein
CHEMBL5747
 IC50 7.7 7.61 20.0 2
CREB-binding protein/Histone acetyltransferase p300
CHEMBL3883300
 IC50 7.52 6.82 30.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.59 5.28 2540.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CREB-binding protein IC50 = 20.0 nM 7.7 TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and pu... -
CREB-binding protein/Histone acetyltransferase p300 IC50 = 30.0 nM 7.52 Displacement of biotinylated ligand from recombinant His-tagged CBP/EP300 (unkno... 27682507
CREB-binding protein IC50 = 30.0 nM 7.52 TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and pu... -
CREB-binding protein/Histone acetyltransferase p300 IC50 = 760.0 nM 6.12 Inhibition of Halo-tagged histone H3.3 binding to CBP/EP300 (unknown origin) exp... 27682507
Bromodomain-containing protein 4 IC50 = 2540.0 nM 5.59 AlphaLisa Binding Assay: His/Flag epitope tagged BRD4 BD142-168 was cloned, expr... -
Bromodomain-containing protein 4 IC50 = 5180.0 nM 5.29 AlphaLisa Binding Assay: His/Flag epitope tagged BRD4 BD142-168 was cloned, expr... -
Bromodomain-containing protein 4 IC50 = 11000.0 nM 4.96 Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain... 27682507

Literature References

PubMed DOI Target Context # Activities
27682507 10.1021/acs.jmedchem.6b01022 CREB-binding protein/Histone acetyltransferase p300 2
27682507 10.1021/acs.jmedchem.6b01022 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine