Compound Detail

CHEMBL5171108

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5171108
Phase	Preclinical
Structure Type	MOL
InChI Key	ZMJWBITUOGFUHE-GNUZTRDVSA-N
Parent Compound	CHEMBL5221236
Active Moiety	CHEMBL5221236

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

513.6

MW (Da)

5.68

ALogP

HBA

HBD

78.0

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 8.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.35	8.175	4.5	2
Bromodomain-containing protein 4 CHEMBL1163125	IC50	8.1	8.1	8.0	1

Parameter	Value	Units	Species
T1/2	1.05	hr	Homo sapiens
T1/2	1.033	hr	Rattus norvegicus
T1/2	0.8	hr	Mus musculus
T1/2	0.6667	hr	Canis lupus familiaris
T1/2	0.5333	hr	Macaca fascicularis
T1/2	2.0	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
Unchecked	IC50	=	4.5	nM	8.35	Inhibition of c-MYC expression in human JJN-3R cells measured after 4 hrs	35859878
Bromodomain-containing protein 4	IC50	=	8.0	nM	8.1	Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues)...	35859878
Unchecked	IC50	=	10.0	nM	8.0	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