Compound Detail

CHEMBL166784

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CCCCCCCCC1CCC2C3CC=C4C[C@H](OCC(=O)OCC5C=CC(n6cc(C)c(=O)[nH]c6=O)O5)CCC4(C)C3CCC12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL166784
Phase	Preclinical
Structure Type	MOL
InChI Key	ZQMCRBQLMYWZNW-PVRKEHQGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

650.9

MW (Da)

7.56

ALogP

HBA

HBD

99.6

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.05

IC50 1 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CEM-c113 CHEMBL614545	EC50	8.05	8.05	9.0	1
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	EC50	7.7	7.7	20.0	1
CEM-c113 CHEMBL614545	IC50	5.4	5.4	4000.0	1

Parameter	Value	Units	Species
T1/2	24.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CEM-c113	EC50	=	9.0	nM	8.05	Effective concentration that reduces HIV-induced cytopathic effect by 50% was de...	8385224
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	IC50	=	4000.0	nM	5.4	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