Compound Detail

CHEMBL469358

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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc(Cl)cc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL469358
Phase	Preclinical
Structure Type	MOL
InChI Key	QXXKLWAJMOTPFM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.9

MW (Da)

3.26

ALogP

HBA

HBD

122.1

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.92

EC50 4 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	7.58	7.58	26.0	1
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	6.92	6.36	120.0	4
Coxsackievirus B4 CHEMBL612320	EC50	5.35	5.075	4500.0	2
Human immunodeficiency virus 2 CHEMBL380	EC50	4.52	4.52	30000.0	1
CCRF-CEM CHEMBL382	IC50	4.5	4.5	32000.0	1
ADMET CHEMBL612558	IC50	4.44	4.44	36000.0	1
L1210 CHEMBL386	IC50	4.32	4.32	48000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	26.0	nM	7.58	Antiviral activity against HIV1 3B in human CEM cells assessed as protection aga...	19281225
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	120.0	nM	6.92	Inhibition of HIV1 reverse transcriptase p66/p51	19281225
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	252.0	nM	6.6	Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant	19281225
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	288.0	nM	6.54	Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant	19281225
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	4137.0	nM	5.38	Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant	19281225
Coxsackievirus B4	EC50	=	4500.0	nM	5.35	Antiviral activity against Coxsackievirus B4 in human HeLa cells assessed as pro...	19281225
Coxsackievirus B4	EC50	=	16000.0	nM	4.8	Antiviral activity against Coxsackievirus B4 in african green monkey Vero cells ...	19281225
Human immunodeficiency virus 2	EC50	=	30000.0	nM	4.52	Antiviral activity against HIV2 ROD in human CEM cells assessed as protection ag...	19281225
CCRF-CEM	IC50	=	32000.0	nM	4.5	Antiproliferative activity against human CEM cells after 3 days	19281225
ADMET	IC50	=	36000.0	nM	4.44	Antiproliferative activity against human Molt4/C8 cells after 3 days	19281225
L1210	IC50	=	48000.0	nM	4.32	Antiproliferative activity against mouse L1210 cells after 2 days	19281225

PubMed	DOI	Target Context	# Activities
19281225	10.1021/jm801470b	Human immunodeficiency virus type 1 reverse transcriptase	4
19281225	10.1021/jm801470b	Coxsackievirus B4	2
19281225	10.1021/jm801470b	Influenza A virus	2
19281225	10.1021/jm801470b	MDCK	2
19281225	10.1021/jm801470b	Influenza A virus H3N2	2
19281225	10.1021/jm801470b	Influenza B virus	2
19281225	10.1021/jm801470b	Human alphaherpesvirus 1	2
19281225	10.1021/jm801470b	Vesicular stomatitis virus	2
19281225	10.1021/jm801470b	ADMET	2
19281225	10.1021/jm801470b	Vero	1
19281225	10.1021/jm801470b	Respiratory syncytial virus	1
19281225	10.1021/jm801470b	Human immunodeficiency virus 1	1
19281225	10.1021/jm801470b	Human respirovirus 3	1
19281225	10.1021/jm801470b	Mammalian orthoreovirus 1	1
19281225	10.1021/jm801470b	Sindbis virus	1
19281225	10.1021/jm801470b	Punta Toro virus	1
19281225	10.1021/jm801470b	Felid alphaherpesvirus 1	1
19281225	10.1021/jm801470b	HeLa	1
19281225	10.1021/jm801470b	CCRF-CEM	1
19281225	10.1021/jm801470b	L1210	1

Data from ChEMBL 36 via Core Engine