Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4455209

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
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 CHEMBL4455209
Phase Preclinical
Structure Type MOL
InChI Key CSTRBRUZBLYKBT-HXUWFJFHSA-N
4
Targets
10
Activities
2
Assay Types
8
PK Parameters
8
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 7.17
IC50 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 7.17 6.67 67.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.28 6.12 520.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 6.1 6.085 791.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 5.68 5.65 2081.0 2
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 5.63 5.585 2317.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 6763.0 ng.hr.mL-1 Rattus norvegicus
AUC 5171.0 ng.hr.mL-1 Rattus norvegicus
CL 24.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 6119.0 nM Rattus norvegicus
Cmax 1230.0 nM Rattus norvegicus
F 38.2 % Rattus norvegicus
T1/2 3.5 hr Rattus norvegicus
T1/2 2.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Kd = 67.0 nM 7.17 Binding affinity to recombinant BRD4 BD1 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain-containing protein 4 IC50 = 520.0 nM 6.28 Inhibition of BRD4 in poly(I:C)-stimulated human SAECs TLR3-inducible CIG5 gene ... 32255647
Bromodomain-containing protein 4 Kd = 684.0 nM 6.17 Binding affinity to recombinant BRD4 BD2 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain-containing protein 2 Kd = 791.0 nM 6.1 Binding affinity to recombinant BRD2 BD1 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain-containing protein 2 Kd = 845.0 nM 6.07 Binding affinity to recombinant BRD2 BD2 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain-containing protein 4 IC50 = 1100.0 nM 5.96 Inhibition of BRD4 in poly(I:C)-stimulated human SAECs TLR3-inducible IL-6 gene ... 32255647
Bromodomain-containing protein 3 Kd = 2081.0 nM 5.68 Binding affinity to recombinant BRD3 BD2 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain testis-specific protein Kd = 2317.0 nM 5.63 Binding affinity to recombinant BRDT BD2 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain-containing protein 3 Kd = 2395.0 nM 5.62 Binding affinity to recombinant BRD3 BD1 (unknown origin) incubated for 1 hr by ... 32255647
Bromodomain testis-specific protein Kd = 2869.0 nM 5.54 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 Mus musculus 24
32255647 10.1021/acs.jmedchem.0c00035 ADMET 8
32255647 10.1021/acs.jmedchem.0c00035 Bromodomain-containing protein 4 7
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
32255647 10.1021/acs.jmedchem.0c00035 No relevant target 1

Data from ChEMBL 36 via Core Engine