Compound Detail

CHEMBL5414602

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CNc1cc(Nc2cccn(-c3ccc(F)cn3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5414602
Phase	Preclinical
Structure Type	MOL
InChI Key	SBIHNURLSLKECO-NVXWUHKLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

478.5

MW (Da)

2.11

ALogP

HBA

HBD

127.5

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 4 meas. best 9.22

IC50 1 meas. best 8.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Kd	9.22	9.22	0.6	3
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	8.09	8.09	8.1	1

Parameter	Value	Units	Species
Fu	0.21	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Non-receptor tyrosine-protein kinase TYK2	Kd	=	0.6	nM	9.22	TYK2 JH2 Domain Binding Assay: Binding constants for compounds of the present in...	-
Non-receptor tyrosine-protein kinase TYK2	Kd	=	0.6	nM	9.22	TYK2 JH2 Domain Binding Assay: Binding constants for compounds against the JH2 d...	-
Non-receptor tyrosine-protein kinase TYK2	Kd	=	0.6	nM	9.22	TYK2 JH2 Domain Binding Assay: Binding constants for compounds of the present in...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	8.1	nM	8.09	Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation...	37427891

PubMed	DOI	Target Context	# Activities
37427891	10.1021/acs.jmedchem.3c00600	Non-receptor tyrosine-protein kinase TYK2	2
37427891	10.1021/acs.jmedchem.3c00600	No relevant target	1
37427891	10.1021/acs.jmedchem.3c00600	ADMET	1

Data from ChEMBL 36 via Core Engine