Compound Detail

CHEMBL456976

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C[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL456976
Phase	Preclinical
Structure Type	MOL
InChI Key	BJULBAQIZYUYFI-JTQLQIEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.3

MW (Da)

4.90

ALogP

HBA

HBD

78.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 8.22

IC50 1 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity nerve growth factor receptor CHEMBL2815	EC50	8.22	8.22	6.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	8.22	8.22	6.0	1

Parameter	Value	Units	Species
CL	9.5	mL.min-1.kg-1	Rattus norvegicus
F	32.0	%	Rattus norvegicus
Fu	0.01	-	Homo sapiens
T1/2	1.5	hr	Rattus norvegicus
Vd	0.84	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity nerve growth factor receptor	EC50	=	6.0	nM	8.22	Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA del...	18646745
High affinity nerve growth factor receptor	IC50	=	6.0	nM	8.22	Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximi...	18646745

PubMed	DOI	Target Context	# Activities
18646745	10.1021/jm800343j	Rattus norvegicus	4
18646745	10.1021/jm800343j	Plasma	2
18646745	10.1021/jm800343j	High affinity nerve growth factor receptor	2
18646745	10.1021/jm800343j	No relevant target	1

Data from ChEMBL 36 via Core Engine