Compound Detail

CHEMBL3601025

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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.C[N+](C)(C)CCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3601025
Phase	Preclinical
Structure Type	MOL
InChI Key	ZZGSCZHFDALRSL-DZGQJTOTSA-M
Parent Compound	CHEMBL3601989
Active Moiety	CHEMBL3601989

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

527.8

MW (Da)

6.59

ALogP

HBA

HBD

86.6

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 4.43

IC50 1 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human alphaherpesvirus 2 CHEMBL370	IC50	6.22	6.22	600.0	1
Albumin CHEMBL3253	Kd	4.43	4.38	37000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human alphaherpesvirus 2	IC50	=	600.0	nM	6.22	Antiviral activity against HSV-2 186 infected in African green monkey Vero cells...	26112446
Albumin	Kd	=	37000.0	nM	4.43	Binding affinity to human serum albumin with excitation at 295 nm after 30 mins ...	26112446
Albumin	Kd	=	47000.0	nM	4.33	Binding affinity to human serum albumin with excitation at 285 nm after 30 mins ...	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