Compound Detail

CHEMBL5404627

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Cc1c(C(N=[N+]=[N-])c2ccc3ccccc3c2)nc(SC(C)C)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5404627
Phase	Preclinical
Structure Type	MOL
InChI Key	XEDRYBMFWWAECG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.5

MW (Da)

5.13

ALogP

HBA

HBD

94.5

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 6 meas. best 6.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	6.36	4.8633	440.0	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	440.0	nM	6.36	Anti-HIV activity against wild type HIV-1 IIIB infected in human MT4 cells asses...	36577220
Human immunodeficiency virus 1	EC50	=	5040.0	nM	5.3	Anti-HIV activity against drug resistant HIV-1 harboring E138K mutant infected i...	36577220
Human immunodeficiency virus 1	EC50	=	11290.0	nM	4.95	Anti-HIV activity against drug resistant HIV-1 harboring L100I mutant infected i...	36577220
Human immunodeficiency virus 1	EC50	=	60340.0	nM	4.22	Anti-HIV activity against drug resistant HIV-1 harboring Y181C mutant infected i...	36577220
Human immunodeficiency virus 1	EC50	=	65030.0	nM	4.19	Anti-HIV activity against drug resistant HIV-1 harboring F227L/V106A mutant infe...	36577220
Human immunodeficiency virus 1	EC50	=	69690.0	nM	4.16	Anti-HIV activity against drug resistant HIV-1 harboring Y188L mutant infected i...	36577220

PubMed	DOI	Target Context	# Activities
36577220	10.1016/j.ejmech.2022.115042	Human immunodeficiency virus 1	7
36577220	10.1016/j.ejmech.2022.115042	MT4	1
36577220	10.1016/j.ejmech.2022.115042	ADMET	1

Data from ChEMBL 36 via Core Engine