Compound Detail

CHEMBL5171308

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Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c(C(F)(F)F)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5171308
Phase	Preclinical
Structure Type	MOL
InChI Key	GZVUIQOVZOSFQW-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.4

MW (Da)

4.77

ALogP

HBA

HBD

51.2

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity nerve growth factor receptor CHEMBL2815	IC50	9.1	8.0925	0.8	4
Unchecked CHEMBL612545	IC50	8.51	7.985	3.1	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity nerve growth factor receptor	IC50	=	0.8	nM	9.1	Inhibition of recombinant human His-tagged TRKA cytoplasmic domain (441 to 796 r...	35486994
Unchecked	IC50	=	3.1	nM	8.51	Inhibition of TRKA G696A mutant (unknown origin) using TK-sub biotin peptide sub...	35486994
High affinity nerve growth factor receptor	IC50	=	14.0	nM	7.85	Inhibition of TRKA G623R mutant (unknown origin) using TK-sub biotin peptide sub...	35486994
High affinity nerve growth factor receptor	IC50	=	16.0	nM	7.8	Inhibition of TRKA G595R mutant (unknown origin) using TK-sub biotin peptide sub...	35486994
High affinity nerve growth factor receptor	IC50	=	23.9	nM	7.62	Inhibition of TRKA G667C mutant (unknown origin) using TK-sub biotin peptide sub...	35486994
Unchecked	IC50	=	34.3	nM	7.46	Inhibition of TRKA F589L mutant (unknown origin) using TK-sub biotin peptide sub...	35486994

PubMed	DOI	Target Context	# Activities
35486994	10.1016/j.ejmech.2022.114406	High affinity nerve growth factor receptor	4
35486994	10.1016/j.ejmech.2022.114406	Unchecked	2

Data from ChEMBL 36 via Core Engine