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Compound Detail

CHEMBL5201173

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Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)COCCOCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201173
Phase Preclinical
Structure Type MOL
InChI Key YTJRGAPMTDBXIK-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

1322.4
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C60H72Cl2F2N14O10S2
MW 1322.36

Activity Summary

Kd 6 meas. best 9.23
IC50 1 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 9.23 8.9233 0.6 3
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.51 8.45 3.1 3
MM1.S
CHEMBL4296471
 IC50 7.36 7.36 44.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain testis-specific protein Kd = 0.59 nM 9.23 Binding affinity to N-terminal hexa-histidine tagged BRDT-T (2 to 416 residues) ... 35867655
Bromodomain testis-specific protein Kd = 0.84 nM 9.08 Inhibition of recombinant human BRDT-1 (21 to 137 residues) expressed in bacteri... 35867655
Bromodomain-containing protein 4 Kd = 3.1 nM 8.51 Inhibition of recombinant human BRD4-2 (333 to 460 residues) expressed in bacter... 35867655
Bromodomain testis-specific protein Kd = 3.5 nM 8.46 Inhibition of recombinant human BRDT-2 (250 to 382 residues) expressed in bacter... 35867655
Bromodomain-containing protein 4 Kd = 3.6 nM 8.44 Binding affinity to BRD4-T (unknown origin) 35867655
Bromodomain-containing protein 4 Kd = 4.0 nM 8.4 Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacteri... 35867655
MM1.S IC50 = 44.0 nM 7.36 Growth inhibition of human MM1.S cells incubated for 72 hrs by CellTiter-Blue as... 35867655

Literature References

PubMed DOI Target Context # Activities
35867655 10.1021/acs.jmedchem.2c00453 Bromodomain-containing protein 4 3
35867655 10.1021/acs.jmedchem.2c00453 Bromodomain testis-specific protein 3
35867655 10.1021/acs.jmedchem.2c00453 MM1.S 1

Data from ChEMBL 36 via Core Engine