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Compound Detail

CHEMBL5188470

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Cc1cnc(Nc2ccc(C(=O)NC3CCNCC3)c(F)c2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)cc(C(=O)NCCOCCOCCOCCC(=O)N2CCC(NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5188470
Phase Preclinical
Structure Type MOL
InChI Key DPQKUYBPPCXREN-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

1375.0
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C64H82ClF2N15O11S2
MW 1375.04

Activity Summary

Kd 6 meas. best 9.8
IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 9.8 9.0667 0.2 3
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.77 8.4933 1.7 3
MM1.S
CHEMBL4296471
 IC50 5.96 5.96 1100.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.9167 hr Mus musculus
T1/2 0.03667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain testis-specific protein Kd = 0.16 nM 9.8 Inhibition of recombinant human BRDT-1 (21 to 137 residues) expressed in bacteri... 35867655
Bromodomain testis-specific protein Kd = 1.3 nM 8.89 Binding affinity to N-terminal hexa-histidine tagged BRDT-T (2 to 416 residues) ... 35867655
Bromodomain-containing protein 4 Kd = 1.7 nM 8.77 Binding affinity to BRD4-T (unknown origin) 35867655
Bromodomain testis-specific protein Kd = 3.1 nM 8.51 Inhibition of recombinant human BRDT-2 (250 to 382 residues) expressed in bacter... 35867655
Bromodomain-containing protein 4 Kd = 3.2 nM 8.49 Inhibition of recombinant human BRD4-2 (333 to 460 residues) expressed in bacter... 35867655
Bromodomain-containing protein 4 Kd = 6.0 nM 8.22 Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacteri... 35867655
MM1.S IC50 = 1100.0 nM 5.96 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 4
35867655 10.1021/acs.jmedchem.2c00453 Bromodomain testis-specific protein 3
35867655 10.1021/acs.jmedchem.2c00453 ADMET 3
35867655 10.1021/acs.jmedchem.2c00453 MM1.S 1
35867655 10.1021/acs.jmedchem.2c00453 Unchecked 1

Data from ChEMBL 36 via Core Engine