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

CHEMBL5405343

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
Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCN(C(C)C)CC3)C2)cn(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5405343
Phase Preclinical
Structure Type MOL
InChI Key WSHVXKCBHNIVJO-JOCHJYFZSA-N
6
Targets
18
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

489.7
MW (Da)
4.07
ALogP
6
HBA
0
HBD
63.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H39N5O2
MW 489.66
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.45

Activity Summary

IC50 9 meas. best 8.0
Kd 9 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 8.5 7.0 3.2 2
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 8.4 7.1 4.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.1 6.85 7.9 2
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 8.1 6.8 7.9 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 8.0 6.7 10.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.8 6.3 15.8 2
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 7.7 6.4 19.9 2
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 7.3 5.9 50.1 2
Blood
CHEMBL613416
 IC50 6.9 6.9 125.9 1
Histone acetyltransferase p300
CHEMBL3784
 Kd 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 2 Kd = 3.162 nM 8.5 Inhibition of BRD2 BD1 (unknown origin) by BROMOscan assay 37967462
Bromodomain-containing protein 3 Kd = 3.981 nM 8.4 Inhibition of BRD3 BD1 (unknown origin) by BROMOscan assay 37967462
Bromodomain testis-specific protein Kd = 7.943 nM 8.1 Inhibition of BRDT BD1 (unknown origin) by BROMOscan assay 37967462
Bromodomain-containing protein 4 Kd = 7.943 nM 8.1 Inhibition of BRD4 BD1 (unknown origin) by BROMOscan assay 37967462
Bromodomain-containing protein 2 IC50 = 10.0 nM 8.0 Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay 37967462
Bromodomain-containing protein 4 IC50 = 15.85 nM 7.8 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 37967462
Bromodomain-containing protein 3 IC50 = 19.95 nM 7.7 Inhibition of BRD3 BD1 (unknown origin) by TR-FRET assay 37967462
Bromodomain testis-specific protein IC50 = 50.12 nM 7.3 Inhibition of BRDT BD1 (unknown origin) by TR-FRET assay 37967462
Blood IC50 = 125.89 nM 6.9 Inhibition of MCP-1 secretion in LPS-stimulated human whole blood 37967462
Bromodomain-containing protein 3 Kd = 1584.89 nM 5.8 Inhibition of BRD3 BD2 (unknown origin) by BROMOscan assay 37967462
Bromodomain-containing protein 4 Kd = 2511.89 nM 5.6 Inhibition of BRD4 BD2 (unknown origin) by BROMOscan assay 37967462
Bromodomain-containing protein 2 Kd = 3162.28 nM 5.5 Inhibition of BRD2 BD2 (unknown origin) by BROMOscan assay 37967462
Bromodomain testis-specific protein Kd = 3162.28 nM 5.5 Inhibition of BRDT BD2 (unknown origin) by BROMOscan assay 37967462
Bromodomain-containing protein 2 IC50 = 3981.07 nM 5.4 Inhibition of BRD2 BD2 (unknown origin) by TR-FRET assay 37967462
Bromodomain-containing protein 3 IC50 = 7943.28 nM 5.1 Inhibition of BRD3 BD2 (unknown origin) by TR-FRET assay 37967462
Histone acetyltransferase p300 Kd = 10000.0 nM 5.0 Inhibition of EP300 BD2 (unknown origin) by BROMOscan assay 37967462
Bromodomain-containing protein 4 IC50 = 15848.93 nM 4.8 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 37967462
Bromodomain testis-specific protein IC50 = 31622.78 nM 4.5 Inhibition of BRDT BD2 (unknown origin) by TR-FRET assay 37967462

Literature References

PubMed DOI Target Context # Activities
37967462 10.1021/acs.jmedchem.3c00906 Unchecked 10
37967462 10.1021/acs.jmedchem.3c00906 Bromodomain-containing protein 4 4
37967462 10.1021/acs.jmedchem.3c00906 Bromodomain-containing protein 2 4
37967462 10.1021/acs.jmedchem.3c00906 Bromodomain-containing protein 3 4
37967462 10.1021/acs.jmedchem.3c00906 Bromodomain testis-specific protein 4
37967462 10.1021/acs.jmedchem.3c00906 No relevant target 2
37967462 10.1021/acs.jmedchem.3c00906 Blood 1
37967462 10.1021/acs.jmedchem.3c00906 Histone acetyltransferase p300 1
37967462 10.1021/acs.jmedchem.3c00906 ADMET 1
37967462 10.1021/acs.jmedchem.3c00906 T-cell line 1
37967462 10.1021/acs.jmedchem.3c00906 Coronary artery smooth muscle cell line 1
37967462 10.1021/acs.jmedchem.3c00906 Fibroblast 1

Data from ChEMBL 36 via Core Engine