Compound Detail

CHEMBL213849

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Cc1ccc(C)n1-c1ccc(Cl)cc1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL213849
Phase	Preclinical
Structure Type	MOL
InChI Key	ZUNYXBKRXNVRLI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

249.7

MW (Da)

3.45

ALogP

HBA

HBD

42.2

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.03

IC50 2 meas. best 4.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear receptor subfamily 4immunitygroup A member 1 CHEMBL1293229	EC50	6.03	6.03	940.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	5.07	5.07	8560.0	1
Myc proto-oncogene protein CHEMBL1250348	IC50	4.94	4.94	11500.0	1
Unchecked CHEMBL612545	IC50	4.22	4.22	60340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear receptor subfamily 4immunitygroup A member 1	EC50	=	940.0	nM	6.03	PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bc...	-
Human immunodeficiency virus 1	EC50	=	8560.0	nM	5.07	Antiviral activity against HIV1 3B in human MT2 cells assessed as inhibition of ...	19053778
Myc proto-oncogene protein	IC50	=	11500.0	nM	4.94	Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex fo...	-
Unchecked	IC50	=	60340.0	nM	4.22	Inhibition of HIV1 3B gp41 six-helix bundle formation after 30 mins by native-po...	19053778

PubMed	DOI	Target Context	# Activities
19053778	10.1021/jm800869t	Unchecked	2
16913712	10.1021/jm0605132	Lethal factor	1
19053778	10.1021/jm800869t	Human immunodeficiency virus 1	1
19053778	10.1021/jm800869t	MT2	1

Data from ChEMBL 36 via Core Engine