Compound Detail

CHEMBL4539920

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Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4539920
Phase	Preclinical
Structure Type	MOL
InChI Key	IZKVIUJIUTXIRH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

485.4

MW (Da)

5.38

ALogP

HBA

HBD

81.1

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	IC50	9.15	8.74	0.7	2
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	8.13	8.13	7.4	1

Parameter	Value	Units	Species
CL	43.2	mL.min-1.kg-1	Rattus norvegicus
CL	34.2	mL.min-1.kg-1	Rattus norvegicus
F	12.5	%	Rattus norvegicus
Fu	0.089	-	Rattus norvegicus
T1/2	3.0	hr	Rattus norvegicus
Tmax	0.75	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epithelial discoidin domain-containing receptor 1	IC50	=	0.7078	nM	9.15	Inhibition of FLAG-tagged DDR1 in human HEK293 cells assessed as reduction in co...	31938459
Epithelial discoidin domain-containing receptor 1	IC50	=	4.67	nM	8.33	Inhibition of kinase tracer 178 binding to recombinant human His-tagged DDR1 exp...	31938459
Discoidin domain-containing receptor 2	IC50	=	7.39	nM	8.13	Inhibition of kinase tracer 178 binding to recombinant human His-tagged DDR2 exp...	31938459

PubMed	DOI	Target Context	# Activities
31938459	10.1021/acsmedchemlett.9b00382	ADMET	7
31938459	10.1021/acsmedchemlett.9b00382	Epithelial discoidin domain-containing receptor 1	5
31938459	10.1021/acsmedchemlett.9b00382	Unchecked	2
31938459	10.1021/acsmedchemlett.9b00382	Discoidin domain-containing receptor 2	1

Data from ChEMBL 36 via Core Engine