Compound Detail

CHEMBL5402022

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COc1ccc(F)cc1CNc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5402022
Phase	Preclinical
Structure Type	MOL
InChI Key	ZSFJFWHLJJYXII-IUXPMGMMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.4

MW (Da)

3.66

ALogP

HBA

HBD

79.0

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 10 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity nerve growth factor receptor CHEMBL2815	IC50	9.3	8.36	0.5	5
BaF3 CHEMBL614524	IC50	8.35	7.4867	4.5	3
NT-3 growth factor receptor CHEMBL5608	IC50	8.05	8.05	9.0	1
KM12 CHEMBL614709	IC50	7.94	7.94	11.4	1

Parameter	Value	Units	Species
AUC	47807.0	ng.hr.mL-1	Rattus norvegicus
AUC	4410.0	ng.hr.mL-1	Rattus norvegicus
AUC	51476.0	ng.hr.mL-1	Rattus norvegicus
AUC	4435.0	ng.hr.mL-1	Rattus norvegicus
CL	31.3	mL.min-1.g-1	Homo sapiens
CL	28.2	mL.min-1.g-1	Homo sapiens
CL	3.77	mL.min-1.kg-1	Rattus norvegicus
Cmax	11946.32	nM	Rattus norvegicus
Cmax	3038.04	nM	Rattus norvegicus
F	116.07	%	Rattus norvegicus
MRT	6.87	hr	Rattus norvegicus
MRT	3.7	hr	Rattus norvegicus
T1/2	4.818	hr	Homo sapiens
T1/2	0.7383	hr	Homo sapiens
T1/2	6.02	hr	Rattus norvegicus
T1/2	3.31	hr	Rattus norvegicus
Tmax	4.0	hr	Rattus norvegicus
Tmax	0.08	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity nerve growth factor receptor	IC50	=	0.5	nM	9.3	Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end...	37030091
High affinity nerve growth factor receptor	IC50	=	4.0	nM	8.4	Inhibition of N-terminal GST-tagged human recombinant TRKA F589L mutant (440 to ...	37030091
High affinity nerve growth factor receptor	IC50	=	4.0	nM	8.4	Inhibition of N-terminal GST-tagged human recombinant TRKA G667C mutant (440 to ...	37030091
BaF3	IC50	=	4.5	nM	8.35	Antiproliferative activity against mouse BaF3 cells expressing TRKA F589L mutant...	37030091
NT-3 growth factor receptor	IC50	=	9.0	nM	8.05	Inhibition of N-terminal His-tagged human recombinant TRKC (507 to end residues)...	37030091
KM12	IC50	=	11.4	nM	7.94	Antiproliferative activity against human KM12 cells assessed as inhibition of ce...	37030091
High affinity nerve growth factor receptor	IC50	=	14.0	nM	7.85	Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to ...	37030091
High affinity nerve growth factor receptor	IC50	=	14.0	nM	7.85	Inhibition of TRK (unknown origin)	39033612
BaF3	IC50	=	41.5	nM	7.38	Antiproliferative activity against mouse BaF3 cells expressing TRKA G667C mutant...	37030091
BaF3	IC50	=	187.2	nM	6.73	Antiproliferative activity against mouse BaF3 cells expressing TRKA G595R mutant...	37030091

PubMed	DOI	Target Context	# Activities
37030091	10.1016/j.ejmech.2023.115291	BaF3	45
37030091	10.1016/j.ejmech.2023.115291	ADMET	25
37030091	10.1016/j.ejmech.2023.115291	High affinity nerve growth factor receptor	5
37030091	10.1016/j.ejmech.2023.115291	NT-3 growth factor receptor	2
37030091	10.1016/j.ejmech.2023.115291	KM12	1
37030091	10.1016/j.ejmech.2023.115291	BDNF/NT-3 growth factors receptor	1
37030091	10.1016/j.ejmech.2023.115291	Proto-oncogene tyrosine-protein kinase ROS	1
37030091	10.1016/j.ejmech.2023.115291	ALK tyrosine kinase receptor	1
37030091	10.1016/j.ejmech.2023.115291	Receptor-type tyrosine-protein kinase FLT3	1
37030091	10.1016/j.ejmech.2023.115291	Fibroblast growth factor receptor 1	1
37030091	10.1016/j.ejmech.2023.115291	Cyclin-dependent kinase 2	1
37030091	10.1016/j.ejmech.2023.115291	Aurora kinase A	1
39033612	10.1016/j.ejmech.2024.116640	High affinity nerve growth factor receptor	1

Data from ChEMBL 36 via Core Engine