Compound Detail

CHEMBL3601027

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C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])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.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3601027
Phase	Preclinical
Structure Type	MOL
InChI Key	CNAFZWWRQFXBFA-WPWIBRCCSA-M

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

760.2

MW (Da)

First in Class Prodrug

Molecular Formula	C51H85NO3
MW	760.24

Kd 2 meas. best 5.8

IC50 1 meas. best 5.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Albumin CHEMBL3253	Kd	5.8	5.76	1600.0	2
Human alphaherpesvirus 2 CHEMBL370	IC50	5.14	5.14	7200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Albumin	Kd	=	1600.0	nM	5.8	Binding affinity to human serum albumin with excitation at 285 nm after 30 mins ...	26112446
Albumin	Kd	=	1900.0	nM	5.72	Binding affinity to human serum albumin with excitation at 295 nm after 30 mins ...	26112446
Human alphaherpesvirus 2	IC50	=	7200.0	nM	5.14	Antiviral activity against HSV-2 186 infected in African green monkey Vero cells...	26112446

PubMed	DOI	Target Context	# Activities
26112446	10.1016/j.bmcl.2015.05.099	Human immunodeficiency virus type 1 reverse transcriptase	3
26112446	10.1016/j.bmcl.2015.05.099	Albumin	2
26112446	10.1016/j.bmcl.2015.05.099	Human alphaherpesvirus 2	1
26112446	10.1016/j.bmcl.2015.05.099	Vero	1
26112446	10.1016/j.bmcl.2015.05.099	Unchecked	1

Data from ChEMBL 36 via Core Engine