Compound Detail

CHEMBL418037

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NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SSc2ccccc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL418037
Phase	Preclinical
Structure Type	MOL
InChI Key	FVGJPHFQQMQGFQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

614.8

MW (Da)

4.29

ALogP

HBA

HBD

178.5

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 6.18

EC50 5 meas. best 6.25

IC50 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 2 CHEMBL380	EC50	6.25	6.25	560.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	6.18	6.18	653.0	2
Human immunodeficiency virus 1 CHEMBL378	EC50	6.07	5.7025	850.0	4
Carbonic anhydrase 1 CHEMBL261	Ki	5.36	5.36	4350.0	2
Carbonic anhydrase 2 CHEMBL205	Ki	5.3	5.3	4975.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 2	EC50	=	560.0	nM	6.25	Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as prot...	26613134
Carbonic anhydrase 9	Ki	=	653.0	nM	6.18	Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase...	16942027
Carbonic anhydrase 9	Ki	=	653.0	nM	6.18	Inhibition of human carbonic anhydrase 9 by stopped flow technique	18348513
Human immunodeficiency virus 1	EC50	=	850.0	nM	6.07	Effective antiviral concentration against HIV-1 infected CEM-SS cells	9888834
Human immunodeficiency virus 1	EC50	=	2300.0	nM	5.64	Compound concentration that provides 50% cytoprotection on CEM-SS cells and HIV-...	9554870
Human immunodeficiency virus 1	EC50	=	2660.0	nM	5.58	Antiviral activity against HIV1 3B persistently infected in HUT78 cells assessed...	26613134
Human immunodeficiency virus 1	EC50	=	3040.0	nM	5.52	Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote...	26613134
Carbonic anhydrase 1	Ki	=	4350.0	nM	5.36	Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase...	16942027
Carbonic anhydrase 1	Ki	=	4350.0	nM	5.36	Inhibition of human carbonic anhydrase 1 by stopped flow technique	18348513
Carbonic anhydrase 2	Ki	=	4975.0	nM	5.3	Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase...	16942027
Carbonic anhydrase 2	Ki	=	4975.0	nM	5.3	Inhibition of human carbonic anhydrase 2 by stopped flow technique	18348513

PubMed	DOI	Target Context	# Activities
10212126	10.1021/jm980531m	CEM-SS	3
26613134	10.1021/acs.jmedchem.5b01183	Unchecked	3
9888834	10.1021/jm9802517	Human immunodeficiency virus 1	2
26613134	10.1021/acs.jmedchem.5b01183	Human immunodeficiency virus 1	2
18348513	10.1021/jm701526d	Unchecked	2
9554870	10.1021/jm9708543	Human immunodeficiency virus 1	2
16942027	10.1021/jm060531j	Carbonic anhydrases; II & IX	1
16942027	10.1021/jm060531j	Carbonic anhydrase 9	1
16942027	10.1021/jm060531j	Carbonic anhydrase 2	1
16942027	10.1021/jm060531j	Carbonic anhydrase 1	1
18348513	10.1021/jm701526d	Carbonic anhydrase 1	1
18348513	10.1021/jm701526d	Carbonic anhydrase 2	1
18348513	10.1021/jm701526d	Carbonic anhydrase 9	1
9554870	10.1021/jm9708543	ADMET	1
18481843	10.1021/jm800121c	Carbonic anhydrase 1	1
18481843	10.1021/jm800121c	Carbonic anhydrase 2	1
18481843	10.1021/jm800121c	Carbonic anhydrase 9	1
18481843	10.1021/jm800121c	Carbonic anhydrase 12	1
26613134	10.1021/acs.jmedchem.5b01183	Human immunodeficiency virus 2	1
26613134	10.1021/acs.jmedchem.5b01183	HuT78	1

Data from ChEMBL 36 via Core Engine