Compound Detail

CHEMBL5415951

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CNc1cc(Nc2cccnc2OC)nc2c(C(=O)NC3CC3)cnn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5415951
Phase	Preclinical
Structure Type	MOL
InChI Key	HANGACPWNQHVPZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.4

MW (Da)

1.81

ALogP

HBA

HBD

105.5

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 7.58

Kd 1 meas. best 10.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Kd	10.41	10.41	0.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.58	7.58	26.0	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	6.6	6.6	250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Non-receptor tyrosine-protein kinase TYK2	Kd	=	0.039	nM	10.41	Binding affinity to human wild type TYK2 JH2 domain (G556/D888) expressed in mam...	37427891
Non-receptor tyrosine-protein kinase TYK2	IC50	=	26.0	nM	7.58	Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation...	37427891
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	250.0	nM	6.6	Inhibition of PDE4D (unknown origin) assessed as enzyme activity by transcreener...	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	3',5'-cyclic-AMP phosphodiesterase 4D	1
37427891	10.1021/acs.jmedchem.3c00600	No relevant target	1

Data from ChEMBL 36 via Core Engine