Compound Detail

CHEMBL5179686

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5179686
Phase	Preclinical
Structure Type	MOL
InChI Key	SIOYBAYINDLDHP-MLBVKCQFSA-N
Parent Compound	CHEMBL5204989
Active Moiety	CHEMBL5204989

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

515.6

MW (Da)

4.71

ALogP

HBA

HBD

91.9

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	8.77	8.77	1.7	1
Unchecked CHEMBL612545	IC50	8.7	8.295	2.0	2

Parameter	Value	Units	Species
T1/2	1.25	hr	Homo sapiens
T1/2	0.7833	hr	Rattus norvegicus
T1/2	0.3667	hr	Mus musculus
T1/2	0.5667	hr	Canis lupus familiaris
T1/2	0.6667	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
Bromodomain-containing protein 4	IC50	=	1.7	nM	8.77	Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues)...	35859878
Unchecked	IC50	=	2.0	nM	8.7	Inhibition of c-MYC expression in human JJN-3R cells measured after 4 hrs	35859878
Unchecked	IC50	=	13.0	nM	7.89	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