Compound Detail

CHEMBL1369893

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CCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1369893
Phase	Preclinical
Structure Type	MOL
InChI Key	DEXNORPUTBBNSC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.4

MW (Da)

3.53

ALogP

HBA

HBD

105.4

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.1

EC50 5 meas. best 6.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.73	5.22	185.0	3
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.2	5.41	633.0	2
Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687	IC50	6.1	5.46	800.0	2
Unchecked CHEMBL612545	IC50	5.46	5.46	3500.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.23	5.23	5910.0	1
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	IC50	4.77	4.77	17000.0	1
26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629	IC50	4.39	4.39	40300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	185.0	nM	6.73	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
ATP-dependent molecular chaperone HSP82	EC50	=	633.0	nM	6.2	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Polyunsaturated fatty acid lipoxygenase ALOX12	IC50	=	800.0	nM	6.1	Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase asses...	21739938
Unchecked	IC50	=	3500.0	nM	5.46	Inhibition of HIV-1 His6-tagged integrase interaction to FLAG-tagged LEDGF/p75 p...	23445471
72 kDa type IV collagenase	IC50	=	5910.0	nM	5.23	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-
Polyunsaturated fatty acid lipoxygenase ALOX12	IC50	=	15000.0	nM	4.82	Inhibition of 12-lipoxygenase in human platelets assessed as reduction of PAR1-A...	21739938
E3 ubiquitin-protein ligase Mdm2	IC50	=	17000.0	nM	4.77	AlphaScreen Assay: The following example describes an assay that measured the ab...	-
ATP-dependent molecular chaperone HSP82	EC50	=	23995.0	nM	4.62	PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	33605.0	nM	4.47	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Unchecked	EC50	=	34439.0	nM	4.46	PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi...	-
26S proteasome non-ATPase regulatory subunit 14	IC50	=	40300.0	nM	4.39	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F...	-

PubMed	DOI	Target Context	# Activities
21739938	10.1021/jm2005089	Polyunsaturated fatty acid lipoxygenase ALOX12	6
21739938	10.1021/jm2005089	Unchecked	3
23445471	10.1021/jm301632e	Unchecked	2
23445471	10.1021/jm301632e	Human immunodeficiency virus type 1 integrase	2
21739938	10.1021/jm2005089	Radical scavenging activity	1
21739938	10.1021/jm2005089	Polyunsaturated fatty acid 5-lipoxygenase	1
21739938	10.1021/jm2005089	Polyunsaturated fatty acid lipoxygenase ALOX15	1
21739938	10.1021/jm2005089	Polyunsaturated fatty acid lipoxygenase ALOX15B	1
23445471	10.1021/jm301632e	MT4	1
23445471	10.1021/jm301632e	Human immunodeficiency virus	1
23445471	10.1021/jm301632e	LNCaP	1

Data from ChEMBL 36 via Core Engine