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Compound Detail

CHEMBL4517875

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COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517875
Phase Preclinical
Structure Type MOL
InChI Key UDPXIEUTIPNLKC-FQEVSTJZSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
3.08
ALogP
8
HBA
1
HBD
84.6
PSA (Ų)
0.52
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 C27H34N2O6
MW 482.58
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.02

Activity Summary

Kd 8 meas. best 6.9
IC50 2 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 6.9 6.88 127.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.12 6.1 750.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 5.89 5.865 1286.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 5.71 5.645 1962.0 2
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 5.59 5.575 2545.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Kd = 127.0 nM 6.9 Binding affinity to recombinant BRD4 BD1 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain-containing protein 4 Kd = 139.0 nM 6.86 Binding affinity to recombinant BRD4 BD2 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain-containing protein 4 IC50 = 750.0 nM 6.12 Inhibition of BRD4 in poly(I:C)-stimulated human SAECs TLR3-inducible IL-6 gene ... 32255647
Bromodomain-containing protein 4 IC50 = 830.0 nM 6.08 Inhibition of BRD4 in poly(I:C)-stimulated human SAECs TLR3-inducible CIG5 gene ... 32255647
Bromodomain-containing protein 2 Kd = 1286.0 nM 5.89 Binding affinity to recombinant BRD2 BD1 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain-containing protein 2 Kd = 1437.0 nM 5.84 Binding affinity to recombinant BRD2 BD2 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain-containing protein 3 Kd = 1962.0 nM 5.71 Binding affinity to recombinant BRD3 BD2 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain testis-specific protein Kd = 2545.0 nM 5.59 Binding affinity to recombinant BRDT BD2 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain-containing protein 3 Kd = 2631.0 nM 5.58 Binding affinity to recombinant BRD3 BD1 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain testis-specific protein Kd = 2765.0 nM 5.56 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