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

CHEMBL4521096

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(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4521096
Phase Preclinical
Structure Type MOL
InChI Key DGOVBHLIYNOJOQ-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
5.43
ALogP
6
HBA
2
HBD
67.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27FN6
MW 442.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.19

Activity Summary

IC50 10 meas. best 5.77
Kd 3 meas. best 9.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 9.33 9.33 0.5 2
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 5.92 5.92 1200.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.77 5.53 1700.0 5
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 5.46 5.37 3500.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 4.95 4.95 11200.0 1
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 4.54 4.355 29000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 Kd = 0.47 nM 9.33 Binding affinity to human p38alpha (1 to 360 residues) expressed in bacterial ex... 30253095
Mitogen-activated protein kinase 14 Kd = 0.47 nM 9.33 Binding affinity to wild-type human full length p38-alpha (M1 to S360 residues) ... 35007061
Bromodomain-containing protein 4 Kd = 1200.0 nM 5.92 Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia... 30253095
Bromodomain-containing protein 4 IC50 = 1700.0 nM 5.77 Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli ... 30253095
Bromodomain-containing protein 4 IC50 = 1800.0 nM 5.75 Inhibition of BRD4 N-terminal bromodomain 1 (unknown origin) expressed in Escher... 30253095
Bromodomain-containing protein 4 IC50 = 1800.0 nM 5.75 Inhibition of BRD4 BD1 (unknown origin) by Alphascreen assay 38175809
Bromodomain testis-specific protein IC50 = 3500.0 nM 5.46 Inhibition of human BRDT bromodomain 1 (unknown origin) expressed in Escherichia... 30253095
Bromodomain-containing protein 4 IC50 = 3800.0 nM 5.42 Inhibition of BRD4 D1 (unknown origin) by alphascreen assay 35007061
Bromodomain testis-specific protein IC50 = 5300.0 nM 5.28 Inhibition of BRDT N-terminal bromodomain 1 (unknown origin) expressed in Escher... 30253095
Bromodomain-containing protein 4 IC50 = 11000.0 nM 4.96 Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy as... 35007061
Bromodomain-containing protein 3 IC50 = 11200.0 nM 4.95 Inhibition of BRD3 N-terminal bromodomain 1 (unknown origin) expressed in Escher... 30253095
Bromodomain-containing protein 2 IC50 = 29000.0 nM 4.54 Inhibition of BRD2 N-terminal bromodomain 1 (unknown origin) expressed in Escher... 30253095
Bromodomain-containing protein 2 IC50 = 67000.0 nM 4.17 Inhibition of BRD2 C-terminal bromodomain 2 (unknown origin) expressed in Escher... 30253095

Literature References

PubMed DOI Target Context # Activities
30253095 10.1021/acs.jmedchem.8b01248 Bromodomain-containing protein 4 13
30253095 10.1021/acs.jmedchem.8b01248 Bromodomain testis-specific protein 6
36262390 10.1021/acsmedchemlett.2c00300 Unchecked 5
30253095 10.1021/acs.jmedchem.8b01248 Mitogen-activated protein kinase 14 3
30253095 10.1021/acs.jmedchem.8b01248 Bromodomain-containing protein 3 2
30253095 10.1021/acs.jmedchem.8b01248 Bromodomain-containing protein 2 2
30253095 10.1021/acs.jmedchem.8b01248 Unchecked 2
35007061 10.1021/acs.jmedchem.1c01779 Bromodomain-containing protein 4 2
38175809 10.1021/acs.jmedchem.3c02104 Bromodomain-containing protein 4 2
30253095 10.1021/acs.jmedchem.8b01248 Probable global transcription activator SNF2L2 1
30253095 10.1021/acs.jmedchem.8b01248 Histone acetyltransferase KAT2B 1
30253095 10.1021/acs.jmedchem.8b01248 Histone acetyltransferase p300 1
30253095 10.1021/acs.jmedchem.8b01248 Transcription activator BRG1 1
30253095 10.1021/acs.jmedchem.8b01248 A549 1
35007061 10.1021/acs.jmedchem.1c01779 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine