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Compound Detail

CHEMBL5421103

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Cc1nnc2n1-c1sc(C#Cc3cnn(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1COC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5421103
Phase Preclinical
Structure Type MOL
InChI Key OCRZEXONTRGXJJ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

686.8
MW (Da)
3.37
ALogP
12
HBA
2
HBD
153.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H30N8O5S
MW 686.75
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness -0.91

Activity Summary

Kd 6 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 7.5 7.325 32.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 7.03 6.915 93.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 6.85 6.655 140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Kd = 32.0 nM 7.5 Binding affinity to recombinant BRD4 BD1 (unknown origin) assessed as dissociati... 37289649
Bromodomain-containing protein 4 Kd = 71.0 nM 7.15 Binding affinity to recombinant BRD4 BD2 (unknown origin) assessed as dissociati... 37289649
Bromodomain-containing protein 3 Kd = 93.0 nM 7.03 Binding affinity to recombinant BRD3 BD1 (unknown origin) assessed as dissociati... 37289649
Bromodomain-containing protein 2 Kd = 140.0 nM 6.85 Binding affinity to recombinant BRD2 BD1 (unknown origin) assessed as dissociati... 37289649
Bromodomain-containing protein 3 Kd = 160.0 nM 6.8 Binding affinity to recombinant BRD3 BD2 (unknown origin) assessed as dissociati... 37289649
Bromodomain-containing protein 2 Kd = 350.0 nM 6.46 Binding affinity to recombinant BRD2 BD2 (unknown origin) assessed as dissociati... 37289649

Literature References

PubMed DOI Target Context # Activities
37289649 10.1021/acs.jmedchem.3c00520 Protein cereblon/Bromodomain-containing protein 2 2
37289649 10.1021/acs.jmedchem.3c00520 Protein cereblon/Bromodomain-containing protein 3 2
37289649 10.1021/acs.jmedchem.3c00520 Protein cereblon/Bromodomain-containing protein 4 2
37289649 10.1021/acs.jmedchem.3c00520 Bromodomain-containing protein 2 2
37289649 10.1021/acs.jmedchem.3c00520 Bromodomain-containing protein 3 2
37289649 10.1021/acs.jmedchem.3c00520 Bromodomain-containing protein 4 2

Data from ChEMBL 36 via Core Engine