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Compound Detail

CHEMBL5590067

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C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccccc3OCC3CC3)c2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590067
Phase Preclinical
Structure Type MOL
InChI Key FZFLGRAVZYFGBB-QGZVFWFLSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
3.05
ALogP
7
HBA
0
HBD
85.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O5S
MW 485.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.92

Activity Summary

Kd 8 meas. best 9.0
IC50 4 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 9.0 7.8 1.0 2
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 8.7 7.435 2.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 8.55 7.565 2.8 2
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 8.19 7.24 6.5 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.92 7.0 12.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Kd = 1.0 nM 9.0 Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain testis-specific protein Kd = 2.0 nM 8.7 Binding affinity to BRDT BD1 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain-containing protein 3 Kd = 2.8 nM 8.55 Binding affinity to BRD3 BD1 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain-containing protein 2 Kd = 6.5 nM 8.19 Binding affinity to BRD2 BD1 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain-containing protein 4 IC50 = 12.0 nM 7.92 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 38876176
Bromodomain-containing protein 4 IC50 = 120.0 nM 6.92 Inhibition of BRD4 BD1 (unknown origin) 38876177
Bromodomain-containing protein 4 Kd = 250.0 nM 6.6 Binding affinity to BRD4 BD2 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain-containing protein 4 IC50 = 260.0 nM 6.58 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 38876176
Bromodomain-containing protein 4 IC50 = 260.0 nM 6.58 Inhibition of BRD4 BD2 (unknown origin) 38876177
Bromodomain-containing protein 3 Kd = 260.0 nM 6.58 Binding affinity to BRD3 BD2 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain-containing protein 2 Kd = 510.0 nM 6.29 Binding affinity to BRD2 BD2 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain testis-specific protein Kd = 680.0 nM 6.17 Binding affinity to BRDT BD2 (unknown origin) assessed as dissociation constant ... 38876176

Literature References

PubMed DOI Target Context # Activities
38876176 10.1016/j.bmcl.2024.129848 Bromodomain-containing protein 4 4
38876176 10.1016/j.bmcl.2024.129848 Unchecked 2
38876176 10.1016/j.bmcl.2024.129848 Bromodomain-containing protein 2 2
38876176 10.1016/j.bmcl.2024.129848 Bromodomain-containing protein 3 2
38876176 10.1016/j.bmcl.2024.129848 Bromodomain testis-specific protein 2
38876177 10.1016/j.bmcl.2024.129849 Bromodomain-containing protein 4 2
38876177 10.1016/j.bmcl.2024.129849 Unchecked 1

Data from ChEMBL 36 via Core Engine