Compound Detail

CHEMBL3144856

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3144856
Phase	Preclinical
Structure Type	MOL
InChI Key	HIJKYNRPWPXDBH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

353.4

MW (Da)

2.89

ALogP

HBA

HBD

90.2

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H19N3O4
MW	353.38
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-0.87

Activity Summary

IC50 13 meas. best 5.16

EC50 1 meas. best 5.48

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	5.48	5.48	3300.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	5.16	5.16	6907.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.15	5.03	7150.0	2
Sentrin-specific protease 6 CHEMBL1741215	IC50	5.15	5.09	7100.0	2
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	5.12	5.12	7550.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	5.08	4.815	8320.0	2
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	4.84	4.84	14600.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.84	4.84	14600.0	1
Unchecked CHEMBL612545	IC50	4.72	4.525	19100.0	2
Caspase-3 CHEMBL2334	IC50	4.34	4.34	45500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	3300.0	nM	5.48	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	6907.0	nM	5.16	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
Sentrin-specific protease 7	IC50	=	7150.0	nM	5.15	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Sentrin-specific protease 6	IC50	=	7100.0	nM	5.15	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	7550.0	nM	5.12	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Sentrin-specific protease 8	IC50	=	8320.0	nM	5.08	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Sentrin-specific protease 6	IC50	=	9410.0	nM	5.03	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ...	-
Sentrin-specific protease 7	IC50	=	12300.0	nM	4.91	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ...	-
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	14600.0	nM	4.84	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Apoptotic protease-activating factor 1	IC50	=	14600.0	nM	4.84	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Unchecked	IC50	=	19100.0	nM	4.72	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Sentrin-specific protease 8	IC50	=	28100.0	nM	4.55	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ...	-
Caspase-3	IC50	=	45500.0	nM	4.34	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ...	-
Unchecked	IC50	=	46662.0	nM	4.33	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-

Data from ChEMBL 36 via Core Engine