Compound Detail

CHEMBL3414614

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C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3414614
Phase	Preclinical
Structure Type	MOL
InChI Key	DQOWHTFHFLRPDX-URDKQJIJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

642.7

MW (Da)

3.75

ALogP

HBA

HBD

162.7

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 3 meas. best 4.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Semliki Forest virus CHEMBL613724	EC50	4.69	4.69	20500.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	4.68	4.68	21000.0	1
Sindbis virus CHEMBL613725	EC50	4.54	4.54	28800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Semliki Forest virus	EC50	=	20500.0	nM	4.69	Antiviral activity against Semliki forest virus Vietnam infected in African gree...	24926807
NON-PROTEIN TARGET	EC50	=	21000.0	nM	4.68	Antiviral activity against Chikungunya virus 899 infected in African green monke...	24926807
Sindbis virus	EC50	=	28800.0	nM	4.54	Antiviral activity against Sindbis virus HRsp infected in African green monkey V...	24926807

PubMed	DOI	Target Context	# Activities
24926807	10.1021/np500271u	Unchecked	3
24926807	10.1021/np500271u	Vero	1
24926807	10.1021/np500271u	NON-PROTEIN TARGET	1
24926807	10.1021/np500271u	Sindbis virus	1
24926807	10.1021/np500271u	Semliki Forest virus	1
24926807	10.1021/np500271u	MT4	1
24926807	10.1021/np500271u	Human immunodeficiency virus 1	1
24926807	10.1021/np500271u	Human immunodeficiency virus 2	1

Data from ChEMBL 36 via Core Engine