Compound Detail

CHEMBL5174615

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Cc1cc(Nc2nc(NCc3cc(F)ccc3F)nc3ccccc23)n[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5174615
Phase	Preclinical
Structure Type	MOL
InChI Key	WRZKZMHISIDZRI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.4

MW (Da)

4.30

ALogP

HBA

HBD

78.5

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NT-3 growth factor receptor CHEMBL5608	IC50	8.6	8.6	2.5	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	8.22	8.22	6.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	8.12	8.12	7.5	1
KM12 CHEMBL614709	IC50	7.39	7.39	41.0	1
BaF3 CHEMBL614524	IC50	6.39	6.39	410.0	1
THLE-2 CHEMBL4296500	IC50	5.54	5.54	2900.0	1
A549 CHEMBL392	IC50	5.17	5.17	6800.0	1
MCF7 CHEMBL387	IC50	5.14	5.14	7300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NT-3 growth factor receptor	IC50	=	2.5	nM	8.6	Inhibition of N-terminal human TRKC (456 to 825 residues) expressed in baculovir...	35617855
BDNF/NT-3 growth factors receptor	IC50	=	6.0	nM	8.22	Inhibition of N-terminal human TRKB (456 to 822 residues) expressed in baculovir...	35617855
High affinity nerve growth factor receptor	IC50	=	7.5	nM	8.12	Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovir...	35617855
KM12	IC50	=	41.0	nM	7.39	Antiproliferative activity against human KM12 cells assessed as inhibition of ce...	35617855
BaF3	IC50	=	410.0	nM	6.39	Antiproliferative activity against mouse BaF3 cells harboring TRKA G595R mutant ...	35617855
THLE-2	IC50	=	2900.0	nM	5.54	Antiproliferative activity against human THLE-2 cells assessed as inhibition of ...	35617855
A549	IC50	=	6800.0	nM	5.17	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	35617855
MCF7	IC50	=	7300.0	nM	5.14	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	35617855

PubMed	DOI	Target Context	# Activities
35617855	10.1016/j.ejmech.2022.114451	High affinity nerve growth factor receptor	1
35617855	10.1016/j.ejmech.2022.114451	BDNF/NT-3 growth factors receptor	1
35617855	10.1016/j.ejmech.2022.114451	NT-3 growth factor receptor	1
35617855	10.1016/j.ejmech.2022.114451	KM12	1
35617855	10.1016/j.ejmech.2022.114451	MCF7	1
35617855	10.1016/j.ejmech.2022.114451	THLE-2	1
35617855	10.1016/j.ejmech.2022.114451	BaF3	1
35617855	10.1016/j.ejmech.2022.114451	A549	1

Data from ChEMBL 36 via Core Engine