Compound Detail

CHEMBL5209351

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[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OC)cc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5209351
Phase	Preclinical
Structure Type	MOL
InChI Key	LLTWUQWCIITFCB-WYSCSQHCSA-N
Parent Compound	CHEMBL5222860
Active Moiety	CHEMBL5222860

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

525.6

MW (Da)

5.55

ALogP

HBA

HBD

87.2

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	9.0	9.0	1.0	1
Unchecked CHEMBL612545	IC50	9.0	8.65	1.0	2

Parameter	Value	Units	Species
T1/2	0.3833	hr	Homo sapiens
T1/2	0.5833	hr	Rattus norvegicus
T1/2	0.4667	hr	Mus musculus
T1/2	1.217	hr	Canis lupus familiaris
T1/2	0.1833	hr	Macaca fascicularis
T1/2	1.633	hr	Homo sapiens
T1/2	2.0	hr	Rattus norvegicus
T1/2	2.0	hr	Mus musculus
T1/2	120.0	hr	Canis lupus familiaris
T1/2	2.0	hr	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	1.0	nM	9.0	Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues)...	35859878
Unchecked	IC50	=	1.0	nM	9.0	Inhibition of c-MYC expression in human JJN-3R cells measured after 4 hrs	35859878
Unchecked	IC50	=	5.0	nM	8.3	Antiproliferative activity against human JJN-3R cells assessed as inhibition of ...	35859878

PubMed	DOI	Target Context	# Activities
35859878	10.1021/acsmedchemlett.2c00219	ADMET	11
35859878	10.1021/acsmedchemlett.2c00219	Unchecked	2
35859878	10.1021/acsmedchemlett.2c00219	Bromodomain-containing protein 4	1

Data from ChEMBL 36 via Core Engine