Compound Detail

CHEMBL440551

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CCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL440551
Phase	Preclinical
Structure Type	MOL
InChI Key	CNKOBTLXVUYXAI-AVQMFFATSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.6

MW (Da)

5.27

ALogP

HBA

HBD

90.4

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.7

IC50 1 meas. best 4.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	EC50	7.7	7.7	20.0	1
CEM-c113 CHEMBL614545	EC50	7.4	7.4	40.0	1
CEM-c113 CHEMBL614545	IC50	4.52	4.52	30000.0	1

Parameter	Value	Units	Species
T1/2	2.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 reverse transcriptase	EC50	=	20.0	nM	7.7	Effective concentration that reduces HIV-induced cytopathic effect by 50% was de...	8385224
CEM-c113	EC50	=	40.0	nM	7.4	Effective concentration that reduces HIV-induced cytopathic effect by 50% was de...	8385224
CEM-c113	IC50	=	30000.0	nM	4.52	Antiviral activity measured in lymphocytic cell line (CEM-C113) infected with HI...	8385224

PubMed	DOI	Target Context	# Activities
8385224	10.1021/jm00059a006	CEM-c113	2
8385224	10.1021/jm00059a006	Human immunodeficiency virus type 1 reverse transcriptase	2
8385224	10.1021/jm00059a006	Unchecked	1
8385224	10.1021/jm00059a006	Homo sapiens	1

Data from ChEMBL 36 via Core Engine