Compound Detail

CHEMBL5185824

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[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5185824
Phase	Preclinical
Structure Type	MOL
InChI Key	KGERZPVQIRYWRK-GNUZTRDVSA-N
Parent Compound	CHEMBL4297458
Active Moiety	CHEMBL4297458

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.6

MW (Da)

5.54

ALogP

HBA

HBD

78.0

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.1	8.66	0.8	2
Bromodomain-containing protein 4 CHEMBL1163125	IC50	8.92	8.92	1.2	1

Parameter	Value	Units	Species
T1/2	0.9833	hr	Homo sapiens
T1/2	0.7167	hr	Rattus norvegicus
T1/2	0.4167	hr	Mus musculus
T1/2	0.6167	hr	Canis lupus familiaris
T1/2	0.4833	hr	Macaca fascicularis
t1/2	-	-	Homo sapiens
t1/2	-	-	Rattus norvegicus
t1/2	-	-	Mus musculus
t1/2	-	-	Canis lupus familiaris
t1/2	-	-	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.8	nM	9.1	Inhibition of c-MYC expression in human JJN-3R cells measured after 4 hrs	35859878
Bromodomain-containing protein 4	IC50	=	1.2	nM	8.92	Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues)...	35859878
Unchecked	IC50	=	6.0	nM	8.22	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