Compound Detail

CHEMBL5187607

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CN1CCN(c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5187607
Phase	Preclinical
Structure Type	MOL
InChI Key	LNCLNCFOGMZULV-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.4

MW (Da)

3.22

ALogP

HBA

HBD

57.0

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 8.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.34	7.79	4.6	2
High affinity nerve growth factor receptor CHEMBL2815	IC50	7.54	7.385	28.6	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4.6	nM	8.34	Inhibition of TRKA G696A mutant (unknown origin) using TK-sub biotin peptide sub...	35486994
High affinity nerve growth factor receptor	IC50	=	28.6	nM	7.54	Inhibition of TRKA G667C mutant (unknown origin) using TK-sub biotin peptide sub...	35486994
High affinity nerve growth factor receptor	IC50	=	34.7	nM	7.46	Inhibition of TRKA G623R mutant (unknown origin) using TK-sub biotin peptide sub...	35486994
High affinity nerve growth factor receptor	IC50	=	48.2	nM	7.32	Inhibition of TRKA G595R mutant (unknown origin) using TK-sub biotin peptide sub...	35486994
Unchecked	IC50	=	57.3	nM	7.24	Inhibition of TRKA F589L mutant (unknown origin) using TK-sub biotin peptide sub...	35486994
High affinity nerve growth factor receptor	IC50	=	59.6	nM	7.22	Inhibition of recombinant human His-tagged TRKA cytoplasmic domain (441 to 796 r...	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