Compound Detail

CHEMBL3601026

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C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C)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	CHEMBL3601026
Phase	Preclinical
Structure Type	MOL
InChI Key	LJUWWSSLMLTXJZ-DZGQJTOTSA-M

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

831.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C54H90N2O4
MW	831.32

Activity Summary

Kd 2 meas. best 4.72

IC50 1 meas. best 6.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human alphaherpesvirus 2 CHEMBL370	IC50	6.05	6.05	900.0	1
Albumin CHEMBL3253	Kd	4.72	4.72	19000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human alphaherpesvirus 2	IC50	=	900.0	nM	6.05	Antiviral activity against HSV-2 186 infected in African green monkey Vero cells...	26112446
Albumin	Kd	=	19000.0	nM	4.72	Binding affinity to human serum albumin with excitation at 285 nm after 30 mins ...	26112446
Albumin	Kd	=	19000.0	nM	4.72	Binding affinity to human serum albumin with excitation at 295 nm after 30 mins ...	26112446

Literature References

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