Compound Detail

CHEMBL5566495

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CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2ccc(F)cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5566495
Phase	Preclinical
Structure Type	MOL
InChI Key	UQSQJOQPNAARFP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

549.6

MW (Da)

6.96

ALogP

HBA

HBD

128.3

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BaF3 CHEMBL614524	IC50	8.89	6.9667	1.3	3
KM12 CHEMBL614709	IC50	8.59	8.59	2.6	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	7.89	7.4367	13.0	3
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	7.7	7.7	20.0	1
NT-3 growth factor receptor CHEMBL5608	IC50	7.66	7.66	22.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BaF3	IC50	=	1.3	nM	8.89	Antiproliferative activity against mouse BaF3 cells harboring TRKA G667C mutant ...	38029466
KM12	IC50	=	2.6	nM	8.59	Antiproliferative activity against human KM12 cells assessed as cell growth inhi...	38029466
High affinity nerve growth factor receptor	IC50	=	13.0	nM	7.89	Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for ...	38029466
BDNF/NT-3 growth factors receptor	IC50	=	20.0	nM	7.7	Inhibition of wild type TRKB (unknown origin) using TK peptide as substrate incu...	38029466
NT-3 growth factor receptor	IC50	=	22.0	nM	7.66	Inhibition of wild type TRKC (unknown origin) using TK peptide as substrate incu...	38029466
High affinity nerve growth factor receptor	IC50	=	61.0	nM	7.21	Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate i...	38029466
High affinity nerve growth factor receptor	IC50	=	61.0	nM	7.21	Inhibition of TRKA (unknown origin) G667C mutant using TK peptide as substrate i...	38029466
BaF3	IC50	=	95.4	nM	7.02	Antiproliferative activity against mouse BaF3 cells harboring TRKA G595R mutant ...	38029466
BaF3	IC50	=	10138.5	nM	4.99	Antiproliferative activity against mouse BaF3 cells assessed as cell growth inhi...	38029466

PubMed	DOI	Target Context	# Activities
38029466	10.1016/j.ejmech.2023.115953	High affinity nerve growth factor receptor	3
38029466	10.1016/j.ejmech.2023.115953	BaF3	3
38029466	10.1016/j.ejmech.2023.115953	BDNF/NT-3 growth factors receptor	1
38029466	10.1016/j.ejmech.2023.115953	NT-3 growth factor receptor	1
38029466	10.1016/j.ejmech.2023.115953	KM12	1
38029466	10.1016/j.ejmech.2023.115953	MCF7	1

Data from ChEMBL 36 via Core Engine