Compound Detail

CHEMBL3905033

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CCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CO[C@H]1CO[C@@H](n2cnc3c(N)ncnc32)C1)N[C@@H](Cc1ccccc1)C(=O)OCCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3905033
Phase	Preclinical
Structure Type	MOL
InChI Key	BWDMNPBHYOZMSL-GIFPIDKJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

693.7

MW (Da)

4.17

ALogP

HBA

HBD

181.8

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	8.7	8.175	2.0	4

Parameter	Value	Units	Species
T1/2	0.1667	hr	Homo sapiens
T1/2	0.1167	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	2.0	nM	8.7	Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as prot...	27748590
NON-PROTEIN TARGET	EC50	=	3.3	nM	8.48	Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote...	27748590
NON-PROTEIN TARGET	EC50	=	10.0	nM	8.0	Antiviral activity against HBV ayw1 infected in human HepG2(2.2.15) cells assess...	27748590
NON-PROTEIN TARGET	EC50	=	30.0	nM	7.52	Antiviral activity against HBV ayw1 infected in human HepG2(2.2.15) cells assess...	27748590

PubMed	DOI	Target Context	# Activities
27748590	10.1021/acs.jmedchem.6b01260	NON-PROTEIN TARGET	8
27748590	10.1021/acs.jmedchem.6b01260	ADMET	4
27748590	10.1021/acs.jmedchem.6b01260	Unchecked	2

Data from ChEMBL 36 via Core Engine