Compound Detail

CHEMBL308048

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N#C/C(=C\c1ccc(O)cc1)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL308048
Phase	Preclinical
Structure Type	MOL
InChI Key	ILLYSIXRHPOKIQ-VMPITWQZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

188.2

MW (Da)

0.78

ALogP

HBA

HBD

87.1

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 4.45

IC50 3 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Genome polyprotein CHEMBL5980	Ki	4.45	4.45	35700.0	2
Unchecked CHEMBL612545	Ki	4.45	4.4	35700.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	35700.0	nM	4.45	Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL21 ...	22094280
Genome polyprotein	Ki	=	35700.0	nM	4.45	Inhibition of DENV2 NS2B-NS3 protease	34601454
Genome polyprotein	Ki	=	35700.0	nM	4.45	Binding affinity to DENV2 NS2B/NS3 protease assessed as inhibition constant	34601454
Unchecked	Ki	=	44600.0	nM	4.35	Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL...	22094280

PubMed	DOI	Target Context	# Activities
22094280	10.1016/j.bmc.2011.10.061	Unchecked	6
22094280	10.1016/j.bmc.2011.10.061	Prothrombin	2
34601454	10.1016/j.bmc.2021.116415	Genome polyprotein	2
2552117	10.1021/jm00130a020	Epidermal growth factor receptor	1
8474097	10.1021/jm00056a001	Tyrosine-protein kinase Lck	1
1479375	10.1021/np50089a001	Epidermal growth factor receptor	1
26631438	10.1016/j.bmc.2015.11.015	Tyrosinase	1
34601454	10.1016/j.bmc.2021.116415	ADMET	1

Data from ChEMBL 36 via Core Engine