Compound Detail

CHEMBL3937883

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Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2ccsc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3937883
Phase	Preclinical
Structure Type	MOL
InChI Key	BZNGAXHDKFVGIY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

512.6

MW (Da)

5.15

ALogP

HBA

HBD

117.2

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	8.6	7.5943	2.5	7

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	2.5	nM	8.6	Antiviral activity against wild type HIV1 3B harboring reverse transcriptase inf...	27541578
NON-PROTEIN TARGET	EC50	=	10.3	nM	7.99	Antiviral activity against HIV1 3B harboring reverse transcriptase K103N mutant ...	27541578
NON-PROTEIN TARGET	EC50	=	13.8	nM	7.86	Antiviral activity against HIV1 3B harboring reverse transcriptase E138K mutant ...	27541578
NON-PROTEIN TARGET	EC50	=	50.0	nM	7.3	Antiviral activity against HIV1 3B harboring reverse transcriptase L100I mutant ...	27541578
NON-PROTEIN TARGET	EC50	=	49.5	nM	7.3	Antiviral activity against HIV1 3B harboring reverse transcriptase Y181C mutant ...	27541578
NON-PROTEIN TARGET	EC50	=	58.3	nM	7.23	Antiviral activity against HIV1 3B harboring reverse transcriptase Y188L mutant ...	27541578
NON-PROTEIN TARGET	EC50	=	130.3	nM	6.88	Antiviral activity against HIV1 3B harboring reverse transcriptase F227L/V106A d...	27541578

PubMed	DOI	Target Context	# Activities
27541578	10.1021/acs.jmedchem.6b00738	NON-PROTEIN TARGET	9
27541578	10.1021/acs.jmedchem.6b00738	Unchecked	8

Data from ChEMBL 36 via Core Engine