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Compound Detail

CHEMBL5178175

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Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)CCOCCOCCOCCOCCC(=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 CHEMBL5178175
Phase Preclinical
Structure Type MOL
InChI Key AMHWRJBEKUEFFO-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

1438.5
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C66H84Cl2F2N14O12S2
MW 1438.52

Activity Summary

Kd 6 meas. best 9.04
IC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 9.04 8.8733 0.9 3
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.55 8.42 2.8 3
MM1.S
CHEMBL4296471
 IC50 7.47 7.47 34.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.06833 hr Mus musculus
T1/2 0.09333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain testis-specific protein Kd = 0.92 nM 9.04 Inhibition of recombinant human BRDT-1 (21 to 137 residues) expressed in bacteri... 35867655
Bromodomain testis-specific protein Kd = 1.55 nM 8.81 Binding affinity to N-terminal hexa-histidine tagged BRDT-T (2 to 416 residues) ... 35867655
Bromodomain testis-specific protein Kd = 1.7 nM 8.77 Inhibition of recombinant human BRDT-2 (250 to 382 residues) expressed in bacter... 35867655
Bromodomain-containing protein 4 Kd = 2.8 nM 8.55 Binding affinity to BRD4-T (unknown origin) 35867655
Bromodomain-containing protein 4 Kd = 3.0 nM 8.52 Inhibition of recombinant human BRD4-2 (333 to 460 residues) expressed in bacter... 35867655
Bromodomain-containing protein 4 Kd = 6.4 nM 8.19 Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacteri... 35867655
MM1.S IC50 = 34.0 nM 7.47 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 ADMET 3
35867655 10.1021/acs.jmedchem.2c00453 MM1.S 1

Data from ChEMBL 36 via Core Engine