Compound Detail

CHEMBL1076457

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C=C(C)[C@@H]1CC[C@]2(COC3CCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1076457
Phase	Preclinical
Structure Type	MOL
InChI Key	YAPARWBJTHNGRG-GVOHDUADSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.9

MW (Da)

8.55

ALogP

HBA

HBD

38.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sindbis virus CHEMBL613725	IC50	5.72	5.72	1900.0	2
Semliki Forest virus CHEMBL613724	IC50	4.76	4.76	17200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sindbis virus	IC50	=	1905.46	nM	5.72	Antiviral activity against Sindbis virus infected in BHK cells assessed as inhib...	19839605
Sindbis virus	IC50	=	1900.0	nM	5.72	Antiviral activity against Sindbis virus infected in BHK cells assessed as inhib...	19839605
Semliki Forest virus	IC50	=	17200.0	nM	4.76	Antiviral activity against SFV infected in BHK cells after 14 hrs by luciferase ...	19839605
Semliki Forest virus	IC50	=	17378.01	nM	4.76	Antiviral activity against SFV infected in BHK cells after 14 hrs by luciferase ...	19839605

PubMed	DOI	Target Context	# Activities
19839605	10.1021/np9003245	Semliki Forest virus	9
19839605	10.1021/np9003245	ADMET	2
19839605	10.1021/np9003245	Sindbis virus	2

Data from ChEMBL 36 via Core Engine