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Compound Detail

CHEMBL5204783

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Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCCC4)[nH]3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5204783
Phase Preclinical
Structure Type MOL
InChI Key UCJMBWXOKLINTN-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

569.7
MW (Da)
8.01
ALogP
6
HBA
2
HBD
93.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H36FN3O4
MW 569.68
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -0.14

Activity Summary

Kd 8 meas. best 7.36
IC50 4 meas. best 8.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.84 7.665 1.4 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 7.96 7.96 11.1 1
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 7.89 7.89 12.8 1
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 7.36 6.33 44.2 2
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 7.05 6.03 89.5 2
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 6.9 6.435 125.7 2
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 6.71 6.095 194.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 1.44 nM 8.84 Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac... 35333526
Bromodomain-containing protein 2 IC50 = 11.07 nM 7.96 Inhibition of C-terminal His6-tagged BRD2 BD2 (unknown origin) using H-YSGRGK(Ac... 35333526
Bromodomain-containing protein 3 IC50 = 12.81 nM 7.89 Inhibition of C-terminal His6-tagged BRD3 BD2 (unknown origin) using H-YSGRGK(Ac... 35333526
Bromodomain-containing protein 4 Kd = 44.2 nM 7.36 Binding affinity to His6-fused BRD4 BD2 (unknown origin) assessed as dissociatio... 35333526
Bromodomain-containing protein 3 Kd = 89.5 nM 7.05 Binding affinity to His6-fused BRD3 BD2 (unknown origin) assessed as dissociatio... 35333526
Bromodomain-containing protein 2 Kd = 125.7 nM 6.9 Binding affinity to His6-fused BRD2 BD2 (unknown origin) assessed as dissociatio... 35333526
Bromodomain testis-specific protein Kd = 194.9 nM 6.71 Binding affinity to His6-fused BRDT BD2 (unknown origin) assessed as dissociatio... 35333526
Bromodomain-containing protein 4 IC50 = 326.0 nM 6.49 Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac... 35333526
Bromodomain-containing protein 2 Kd = 1069.0 nM 5.97 Binding affinity to His6-fused BRD2 BD1 (unknown origin) assessed as dissociatio... 35333526
Bromodomain testis-specific protein Kd = 3308.0 nM 5.48 Binding affinity to His6-fused BRDT BD1 (unknown origin) assessed as dissociatio... 35333526
Bromodomain-containing protein 4 Kd = 4958.0 nM 5.3 Binding affinity to His6-fused BRD4 BD1 (unknown origin) assessed as dissociatio... 35333526
Bromodomain-containing protein 3 Kd = 9780.0 nM 5.01 Binding affinity to His6-fused human BRD3 BD1 assessed as dissociation constant ... 35333526

Literature References

PubMed DOI Target Context # Activities
35333526 10.1021/acs.jmedchem.2c00100 Bromodomain-containing protein 4 6
35333526 10.1021/acs.jmedchem.2c00100 Bromodomain-containing protein 3 5
35333526 10.1021/acs.jmedchem.2c00100 Bromodomain-containing protein 2 5
35333526 10.1021/acs.jmedchem.2c00100 Bromodomain testis-specific protein 4
35333526 10.1021/acs.jmedchem.2c00100 Probable global transcription activator SNF2L2 2
35333526 10.1021/acs.jmedchem.2c00100 Transcription initiation factor TFIID subunit 1 2
35333526 10.1021/acs.jmedchem.2c00100 Histone acetyltransferase p300 1
35333526 10.1021/acs.jmedchem.2c00100 PH-interacting protein 1
35333526 10.1021/acs.jmedchem.2c00100 Transcription activator BRG1 1
35333526 10.1021/acs.jmedchem.2c00100 Transcription intermediary factor 1-alpha 1
35333526 10.1021/acs.jmedchem.2c00100 Bromodomain-containing protein 7 1
35333526 10.1021/acs.jmedchem.2c00100 Histone acetyltransferase KAT2B 1
35333526 10.1021/acs.jmedchem.2c00100 Chromatin remodeling regulator CECR2 1
35333526 10.1021/acs.jmedchem.2c00100 Bromodomain-containing protein 9 1
35333526 10.1021/acs.jmedchem.2c00100 CREB-binding protein 1
35333526 10.1021/acs.jmedchem.2c00100 Unchecked 1
35333526 10.1021/acs.jmedchem.2c00100 Bromodomain adjacent to zinc finger domain protein 2B 1
35333526 10.1021/acs.jmedchem.2c00100 Peregrin 1

Data from ChEMBL 36 via Core Engine