Compound Detail

CHEMBL213432

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Cc1ccc(C)n1-c1cccc(C(=O)O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL213432
Phase	Preclinical
Structure Type	MOL
InChI Key	NJPUZFUOUGTNOV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

215.2

MW (Da)

2.79

ALogP

HBA

HBD

42.2

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.95

EC50 3 meas. best 4.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear receptor subfamily 4immunitygroup A member 1 CHEMBL1293229	IC50	5.95	5.95	1125.7	1
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	5.89	5.89	1300.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	4.93	4.93	11810.0	1
Lethal factor CHEMBL4372	IC50	4.82	4.82	15000.0	1
Heat shock 70 kDa protein 1A CHEMBL5460	IC50	4.73	4.525	18500.0	2
Unchecked CHEMBL612545	IC50	4.37	4.37	42230.0	1
Myc proto-oncogene protein CHEMBL1250348	IC50	4.13	4.13	74500.0	1
Vaccinia virus CHEMBL613493	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear receptor subfamily 4immunitygroup A member 1	IC50	=	1125.7	nM	5.95	PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	1300.0	nM	5.89	PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ...	-
Human immunodeficiency virus 1	EC50	=	11810.0	nM	4.93	Antiviral activity against HIV1 3B in human MT2 cells assessed as inhibition of ...	19053778
Lethal factor	IC50	=	15000.0	nM	4.82	Inhibition of Anthrax lethal factor activity by microplate assay	16913712
Heat shock 70 kDa protein 1A	IC50	=	18500.0	nM	4.73	PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito...	-
Unchecked	IC50	=	42230.0	nM	4.37	Inhibition of HIV1 3B gp41 six-helix bundle formation after 30 mins by native-po...	19053778
Heat shock 70 kDa protein 1A	IC50	=	48300.0	nM	4.32	PUBCHEM_BIOASSAY: High Throughput Screening Assay for Hsp70 Inhibitors. (Class o...	-
Myc proto-oncogene protein	IC50	=	74500.0	nM	4.13	Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex fo...	-
Vaccinia virus	IC50	=	100000.0	nM	4.0	Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay	18808105

PubMed	DOI	Target Context	# Activities
19053778	10.1021/jm800869t	Unchecked	2
16913712	10.1021/jm0605132	Lethal factor	1
18226912	10.1016/j.bmc.2007.12.034	Unchecked	1
18808105	10.1021/jm800366g	Vaccinia virus	1
18808105	10.1021/jm800366g	ADMET	1
19053778	10.1021/jm800869t	Human immunodeficiency virus 1	1
19053778	10.1021/jm800869t	MT2	1

Data from ChEMBL 36 via Core Engine