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Compound Detail

CHEMBL4549898

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COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@@H](O)CN4CCCCC4)c(C)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4549898
Phase Preclinical
Structure Type MOL
InChI Key CSTRBRUZBLYKBT-FQEVSTJZSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
4.32
ALogP
7
HBA
1
HBD
81.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33NO6
MW 467.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.06

Activity Summary

Kd 8 meas. best 7.07
IC50 2 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 7.07 7.05 86.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.27 6.255 540.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 5.92 5.92 1196.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 5.76 5.74 1719.0 2
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 5.62 5.61 2411.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Kd = 86.0 nM 7.07 Binding affinity to recombinant BRD4 BD1 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain-containing protein 4 Kd = 93.0 nM 7.03 Binding affinity to recombinant BRD4 BD2 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain-containing protein 4 IC50 = 540.0 nM 6.27 Inhibition of BRD4 in poly(I:C)-stimulated human SAECs TLR3-inducible IL-6 gene ... 32255647
Bromodomain-containing protein 4 IC50 = 580.0 nM 6.24 Inhibition of BRD4 in poly(I:C)-stimulated human SAECs TLR3-inducible CIG5 gene ... 32255647
Bromodomain-containing protein 2 Kd = 1205.0 nM 5.92 Binding affinity to recombinant BRD2 BD1 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain-containing protein 2 Kd = 1196.0 nM 5.92 Binding affinity to recombinant BRD2 BD2 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain-containing protein 3 Kd = 1719.0 nM 5.76 Binding affinity to recombinant BRD3 BD2 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain-containing protein 3 Kd = 1906.0 nM 5.72 Binding affinity to recombinant BRD3 BD1 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain testis-specific protein Kd = 2411.0 nM 5.62 Binding affinity to recombinant BRDT BD2 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain testis-specific protein Kd = 2502.0 nM 5.6 Binding affinity to recombinant BRDT BD1 (unknown origin) incubated for 1 hr by ... 32255647

Literature References

PubMed DOI Target Context # Activities
32255647 10.1021/acs.jmedchem.0c00035 Bromodomain-containing protein 4 6
32255647 10.1021/acs.jmedchem.0c00035 Bromodomain-containing protein 2 2
32255647 10.1021/acs.jmedchem.0c00035 Bromodomain-containing protein 3 2
32255647 10.1021/acs.jmedchem.0c00035 Bromodomain testis-specific protein 2
32255647 10.1021/acs.jmedchem.0c00035 CREB-binding protein 1

Data from ChEMBL 36 via Core Engine