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Compound Detail

CHEMBL5406183

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Cc1nnc2n1-c1sc(C#Cc3cnn(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)c3)c(Cc3ccccc3)c1COC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5406183
Phase Preclinical
Structure Type MOL
InChI Key OJCRNHCUTYXXFI-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

698.8
MW (Da)
3.32
ALogP
12
HBA
1
HBD
144.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H30N8O5S
MW 698.76
Aromatic Rings 5
Heavy Atoms 51
NP-Likeness -0.77

Activity Summary

Kd 6 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 8.08 7.52 8.3 2
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 7.85 7.715 14.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 6.77 6.725 170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 2 Kd = 8.3 nM 8.08 Binding affinity to recombinant BRD2 BD1 (unknown origin) assessed as dissociati... 37289649
Bromodomain-containing protein 3 Kd = 14.0 nM 7.85 Binding affinity to recombinant BRD3 BD1 (unknown origin) assessed as dissociati... 37289649
Bromodomain-containing protein 3 Kd = 26.0 nM 7.58 Binding affinity to recombinant BRD3 BD2 (unknown origin) assessed as dissociati... 37289649
Bromodomain-containing protein 2 Kd = 110.0 nM 6.96 Binding affinity to recombinant BRD2 BD2 (unknown origin) assessed as dissociati... 37289649
Bromodomain-containing protein 4 Kd = 170.0 nM 6.77 Binding affinity to recombinant BRD4 BD1 (unknown origin) assessed as dissociati... 37289649
Bromodomain-containing protein 4 Kd = 210.0 nM 6.68 Binding affinity to recombinant BRD4 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 5
37289649 10.1021/acs.jmedchem.3c00520 Protein cereblon/Bromodomain-containing protein 3 5
37289649 10.1021/acs.jmedchem.3c00520 Protein cereblon/Bromodomain-containing protein 4 5
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