Compound Detail

CHEMBL4217457

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Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4217457
Phase	Preclinical
Structure Type	MOL
InChI Key	UNODBAFOZVBZBF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.5

MW (Da)

4.01

ALogP

HBA

HBD

75.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 9.14

EC50 1 meas. best 8.47

IC50 1 meas. best 8.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	Ki	9.14	8.93	0.7	3
Bromodomain-containing protein 2 CHEMBL1293289	Ki	8.6	8.6	2.5	1
MX1 CHEMBL613704	EC50	8.47	8.47	3.4	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	8.44	8.44	3.6	1
Bromodomain testis-specific protein CHEMBL1795185	Ki	8.38	8.38	4.2	1
Bromodomain-containing protein 3 CHEMBL1795186	Ki	8.0	8.0	10.0	1

Parameter	Value	Units	Species
AUC	5465.88	ng.hr.mL-1	Mus musculus
CL	51.67	mL.min-1.kg-1	Homo sapiens
CL	533.33	mL.min-1.kg-1	Mus musculus
CL	750.0	mL.min-1.kg-1	Mus musculus
F	93.0	%	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	Ki	=	0.73	nM	9.14	Binding affinity to BRD4 bromodomain 2 (E352 to M457 amino acids) (unknown origi...	29678460
Bromodomain-containing protein 4	Ki	=	0.87	nM	9.06	Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids)...	29678460
Bromodomain-containing protein 2	Ki	=	2.5	nM	8.6	Binding affinity to BRD2 bromodomain 1 to 2 (G73 to A560 amino acids) (unknown o...	29678460
Bromodomain-containing protein 4	Ki	=	2.6	nM	8.59	Binding affinity to BRD4 bromodomain 1 (K57 to E168 amino acids) (unknown origin...	29678460
MX1	EC50	=	3.4	nM	8.47	Antiproliferative activity against human MX1 cells incubated for 72 hrs by cell-...	29678460
Bromodomain-containing protein 4	IC50	=	3.6	nM	8.44	Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR...	29678460
Bromodomain testis-specific protein	Ki	=	4.2	nM	8.38	Binding affinity to BRDT bromodomain 1 to 2 (N21to P380 amino acids) (unknown or...	29678460
Bromodomain-containing protein 3	Ki	=	10.0	nM	8.0	Binding affinity to BRD3 bromodomain 1 to 2 (P24 to P416 amino acids) (unknown o...	29678460

PubMed	DOI	Target Context	# Activities
29678460	10.1016/j.bmcl.2018.04.020	Bromodomain-containing protein 4	4
29678460	10.1016/j.bmcl.2018.04.020	Mus musculus	3
29678460	10.1016/j.bmcl.2018.04.020	Protein polybromo-1	2
29678460	10.1016/j.bmcl.2018.04.020	ADMET	2
29678460	10.1016/j.bmcl.2018.04.020	Bromodomain adjacent to zinc finger domain protein 2A	1
29678460	10.1016/j.bmcl.2018.04.020	Bromodomain and WD repeat-containing protein 1	1
29678460	10.1016/j.bmcl.2018.04.020	CREB-binding protein	1
29678460	10.1016/j.bmcl.2018.04.020	Chromatin remodeling regulator CECR2	1
29678460	10.1016/j.bmcl.2018.04.020	Bromodomain and PHD finger-containing protein 3	1
29678460	10.1016/j.bmcl.2018.04.020	Peregrin	1
29678460	10.1016/j.bmcl.2018.04.020	Bromodomain-containing protein 9	1
29678460	10.1016/j.bmcl.2018.04.020	Bromodomain-containing protein 7	1
29678460	10.1016/j.bmcl.2018.04.020	Bromodomain-containing protein 1	1
29678460	10.1016/j.bmcl.2018.04.020	Bromodomain adjacent to zinc finger domain protein 2B	1
29678460	10.1016/j.bmcl.2018.04.020	ATPase family AAA domain-containing protein 2B	1
29678460	10.1016/j.bmcl.2018.04.020	ATPase family AAA domain-containing protein 2	1
29678460	10.1016/j.bmcl.2018.04.020	Bromodomain testis-specific protein	1
29678460	10.1016/j.bmcl.2018.04.020	Bromodomain-containing protein 3	1
29678460	10.1016/j.bmcl.2018.04.020	Bromodomain-containing protein 2	1
29678460	10.1016/j.bmcl.2018.04.020	No relevant target	1

Data from ChEMBL 36 via Core Engine