Compound Detail

CHEMBL223769

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCC1(c2ccc(COc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL223769
Phase	Preclinical
Structure Type	MOL
InChI Key	VPJVIMRYVJNTLM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.5

MW (Da)

5.94

ALogP

HBA

HBD

40.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 6.82

EC50 2 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	8.7	7.89	2.0	2
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	6.82	6.365	150.0	8
Unchecked CHEMBL612545	IC50	6.82	6.82	150.0	1
Adenosine kinase CHEMBL3589	IC50	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	2.0	nM	8.7	Reduction of HIV1-p24 antigen production in HIV1-3 Ba-L infected macrophages	16279773
Human immunodeficiency virus 1	EC50	=	83.0	nM	7.08	Inhibition of HIV1-3B replication in C8166 cells	16279773
Unchecked	IC50	=	150.0	nM	6.82	Inhibition of HIV1 RT	16279773
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	150.0	nM	6.82	Inhibition of HIV1 wild type reverse transcriptase	21636271
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	200.0	nM	6.7	Inhibition of HIV1 RT L100I mutant	16279773
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	200.0	nM	6.7	Inhibition of HIV1 reverse transcriptase L100I mutant	21636271
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	400.0	nM	6.4	Inhibition of HIV1 RT K103N mutant	16279773
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	400.0	nM	6.4	Inhibition of HIV1 reverse transcriptase K103N mutant	21636271
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	700.0	nM	6.16	Inhibition of HIV1 RT Y181I mutant	16279773
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	800.0	nM	6.1	Inhibition of HIV1 RT V106A mutant	16279773
Adenosine kinase	IC50	=	1200.0	nM	5.92	Inhibition of human wild type AK expressed in Escherichia coli using [2,8- 3H]-A...	33346659
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	2300.0	nM	5.64	Inhibition of HIV1 RT Y188L mutant	16279773

PubMed	DOI	Target Context	# Activities
16279773	10.1021/jm050257d	Human immunodeficiency virus type 1 reverse transcriptase	5
21636271	10.1016/j.bmcl.2011.05.020	Human immunodeficiency virus type 1 reverse transcriptase	4
16279773	10.1021/jm050257d	Unchecked	3
16279773	10.1021/jm050257d	Human immunodeficiency virus 1	2
16279773	10.1021/jm050257d	ADMET	2
16279773	10.1021/jm050257d	C8166	1
16279773	10.1021/jm050257d	NSO	1
16279773	10.1021/jm050257d	Daudi	1
16279773	10.1021/jm050257d	NIH3T3	1
33346659	10.1021/acs.jmedchem.0c00931	Adenosine kinase	1

Data from ChEMBL 36 via Core Engine