Compound Detail

CHEMBL5630381

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COc1ccccc1/C=C/C(=O)Nc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5630381
Phase	Preclinical
Structure Type	MOL
InChI Key	YUKHTPWGBYDRNY-VAWYXSNFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

253.3

MW (Da)

3.35

ALogP

HBA

HBD

38.3

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 2 meas. best 4.59

IC50 1 meas. best 6.02

Kd 1 meas.

Ki 1 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polyprotein P1234 CHEMBL4295622	IC50	6.02	6.02	950.0	1
Polyprotein P1234 CHEMBL4295622	Ki	5.64	5.64	2300.0	1
Chikungunya virus CHEMBL4296563	EC50	4.59	4.59	25900.0	1
Sindbis virus CHEMBL613725	EC50	4.14	4.14	73080.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polyprotein P1234	IC50	=	950.0	nM	6.02	Inhibition of CHIKV nsP2 protease activity assessed as decrease in the fluoresce...	37364511
Polyprotein P1234	Ki	=	2300.0	nM	5.64	Binding affinity to CHIKV nsP2 assessed as inhibition constant by measuring fluo...	37364511
Chikungunya virus	EC50	=	25900.0	nM	4.59	Antiviral activity against CHIKV infected african green monkey Vero cells assess...	37364511
Sindbis virus	EC50	=	73080.0	nM	4.14	Antiviral activity against SINV infected african green monkey Vero cells assesse...	37364511

PubMed	DOI	Target Context	# Activities
37364511	10.1016/j.ejmech.2023.115572	Polyprotein P1234	8
37364511	10.1016/j.ejmech.2023.115572	Sindbis virus	3
37364511	10.1016/j.ejmech.2023.115572	ADMET	2
37364511	10.1016/j.ejmech.2023.115572	Chikungunya virus	1

Data from ChEMBL 36 via Core Engine