Compound Detail

CHEMBL5206426

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Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)CCOCCOCCOCCOCCOCCC(=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	CHEMBL5206426
Phase	Preclinical
Structure Type	MOL
InChI Key	VLYMRIROHVATMC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1482.6

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C68H88Cl2F2N14O13S2
MW	1482.57

Activity Summary

Kd 6 meas. best 9.22

IC50 1 meas. best 7.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain testis-specific protein CHEMBL1795185	Kd	9.22	8.9933	0.6	3
Bromodomain-containing protein 4 CHEMBL1163125	Kd	8.82	8.6533	1.5	3
MM1.S CHEMBL4296471	IC50	7.52	7.52	30.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.5	hr	Mus musculus
T1/2	0.1667	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain testis-specific protein	Kd	=	0.6	nM	9.22	Inhibition of recombinant human BRDT-1 (21 to 137 residues) expressed in bacteri...	35867655
Bromodomain testis-specific protein	Kd	=	0.8	nM	9.1	Binding affinity to N-terminal hexa-histidine tagged BRDT-T (2 to 416 residues) ...	35867655
Bromodomain-containing protein 4	Kd	=	1.5	nM	8.82	Inhibition of recombinant human BRD4-2 (333 to 460 residues) expressed in bacter...	35867655
Bromodomain-containing protein 4	Kd	=	1.6	nM	8.8	Binding affinity to BRD4-T (unknown origin)	35867655
Bromodomain testis-specific protein	Kd	=	2.2	nM	8.66	Inhibition of recombinant human BRDT-2 (250 to 382 residues) expressed in bacter...	35867655
Bromodomain-containing protein 4	Kd	=	4.6	nM	8.34	Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacteri...	35867655
MM1.S	IC50	=	30.0	nM	7.52	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