Compound Detail

CHEMBL1788186

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O=C(CCCCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+].[Na+].[Na+].[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1788186
Phase	Preclinical
Structure Type	MOL
InChI Key	FQDWIWWKYNZCIU-UHFFFAOYSA-J
Parent Compound	CHEMBL61914
Active Moiety	CHEMBL61914

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

804.9

MW (Da)

4.09

ALogP

HBA

HBD

316.1

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.54

EC50 2 meas. best 5.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	5.41	5.41	3900.0	1
MT4 CHEMBL388	EC50	5.01	5.01	9700.0	1
MOLT-4 CHEMBL614177	IC50	4.54	4.54	29000.0	1
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	4.28	4.28	52000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	3900.0	nM	5.41	Antiviral activity against HIV-1 (HTLV-IIIB) in MT-4 cells	8336338
MT4	EC50	=	9700.0	nM	5.01	Evaluated for 50% antiviral effective concentration based on inhibition of HIV-1...	1282569
MOLT-4	IC50	=	29000.0	nM	4.54	Inhibition of HIV-1-induced giant cell (syncytia) formation using MOLT-4 cell	8336338
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	52000.0	nM	4.28	Inhibition of purified HIV-1 reverse transcriptase	1282569

PubMed	DOI	Target Context	# Activities
8336338	10.1021/jm00066a008	MOLT-4	6
8336338	10.1021/jm00066a008	Human immunodeficiency virus 1	2
1282569	10.1021/jm00104a010	Human immunodeficiency virus type 1 reverse transcriptase	2
1282569	10.1021/jm00104a010	MT4	2

Data from ChEMBL 36 via Core Engine