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

CHEMBL4465880

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
CN1CCc2c(nnn2CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C4CC4)C3)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465880
Phase Preclinical
Structure Type MOL
InChI Key QFRIGJQJVRCBFQ-HNNXBMFYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

523.5
MW (Da)
2.09
ALogP
7
HBA
1
HBD
100.4
PSA (Ų)
0.62
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27BrN6O3S
MW 523.46
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.91

Activity Summary

IC50 6 meas. best 8.2
Kd 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 8.2 7.8 6.3 2
Chromatin remodeling regulator CECR2
CHEMBL3108639
 Kd 8.0 8.0 10.0 1
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 Kd 7.2 7.2 63.1 1
Histone acetyltransferase KAT2A
CHEMBL5501
 Kd 6.8 6.8 158.5 1
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 IC50 6.1 6.1 794.3 1
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 IC50 5.7 5.7 1995.3 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.3 5.1 5011.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chromatin remodeling regulator CECR2 IC50 = 6.31 nM 8.2 Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR... 32321240
Chromatin remodeling regulator CECR2 Kd = 10.0 nM 8.0 Binding affinity to human partial length CECR2 (P423 to D543 residues) expressed... 32321240
Chromatin remodeling regulator CECR2 IC50 = 39.81 nM 7.4 Inhibition of BSP-BODIPY binding to Nanoluc-tagged CECR2 (unknown origin) expres... 32321240
Transcription initiation factor TFIID subunit 1 Kd = 63.1 nM 7.2 Binding affinity to human partial length TAF1 bromodomain 2 (D1521 to D1656 resi... 32321240
Histone acetyltransferase KAT2A Kd = 158.49 nM 6.8 Binding affinity to human partial length GCN5L2 (E726 to K837 residues) expresse... 32321240
Transcription initiation factor TFIID subunit 1 IC50 = 794.33 nM 6.1 Inhibition of TAF1 bromodomain 2 (unknown origin) 32321240
ATPase family AAA domain-containing protein 2 IC50 = 1995.26 nM 5.7 Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (9... 32321240
Bromodomain-containing protein 4 IC50 = 5011.87 nM 5.3 Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD2 (unknown origin) me... 32321240
Bromodomain-containing protein 4 IC50 = 12589.25 nM 4.9 Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to ... 32321240

Literature References

PubMed DOI Target Context # Activities
32321240 10.1021/acs.jmedchem.0c00021 Unchecked 6
32321240 10.1021/acs.jmedchem.0c00021 Chromatin remodeling regulator CECR2 3
32321240 10.1021/acs.jmedchem.0c00021 No relevant target 3
32321240 10.1021/acs.jmedchem.0c00021 Bromodomain-containing protein 4 2
32321240 10.1021/acs.jmedchem.0c00021 Transcription initiation factor TFIID subunit 1 2
32321240 10.1021/acs.jmedchem.0c00021 ATPase family AAA domain-containing protein 2 1
32321240 10.1021/acs.jmedchem.0c00021 Histone acetyltransferase KAT2A 1

Data from ChEMBL 36 via Core Engine