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Compound Detail

CHEMBL5590913

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C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cccc(CS(C)(=O)=O)c3)c2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590913
Phase Preclinical
Structure Type MOL
InChI Key OZPNRBXVIUPSDJ-MRXNPFEDSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
1.81
ALogP
8
HBA
0
HBD
109.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N3O6S2
MW 507.63
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.01

Activity Summary

Kd 8 meas. best 9.0
IC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 9.0 7.64 1.0 2
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 8.52 7.06 3.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 8.26 7.22 5.5 2
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 8.13 7.12 7.4 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.82 6.965 15.0 2

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 = 3.0 nM 8.52 Binding affinity to BRDT BD1 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain-containing protein 3 Kd = 5.5 nM 8.26 Binding affinity to BRD3 BD1 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain-containing protein 2 Kd = 7.4 nM 8.13 Binding affinity to BRD2 BD1 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain-containing protein 4 IC50 = 15.0 nM 7.82 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 38876176
Bromodomain-containing protein 4 Kd = 530.0 nM 6.28 Binding affinity to BRD4 BD2 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain-containing protein 3 Kd = 660.0 nM 6.18 Binding affinity to BRD3 BD2 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain-containing protein 4 IC50 = 770.0 nM 6.11 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 38876176
Bromodomain-containing protein 2 Kd = 770.0 nM 6.11 Binding affinity to BRD2 BD2 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain testis-specific protein Kd = 2500.0 nM 5.6 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

Data from ChEMBL 36 via Core Engine