Compound Detail

CHEMBL1570401

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O=C(O)C1Nc2ccc([N+](=O)[O-])cc2C2C=CCC12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1570401
Phase	Preclinical
Structure Type	MOL
InChI Key	FVGRNYLHBYNHAI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

260.2

MW (Da)

2.13

ALogP

HBA

HBD

92.5

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone-lysine N-methyltransferase EZH2 CHEMBL2189110	IC50	6.06	6.06	870.0	1
Heat shock 70 kDa protein 1A CHEMBL5460	IC50	5.22	5.22	6060.0	1
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	5.12	5.12	7580.0	1
MSN-CD44 CHEMBL5465400	IC50	4.57	4.57	27000.0	1
Heat shock cognate 71 kDa protein CHEMBL1275223	IC50	4.32	4.32	48400.0	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	4.32	4.3	47470.0	2
Glyceraldehyde-3-phosphate dehydrogenase CHEMBL2284	IC50	4.01	4.01	97400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone-lysine N-methyltransferase EZH2	IC50	=	870.0	nM	6.06	Inhibition of recombinant full-length PRC2 catalytic core EZH2 Y641F mutant (unk...	37874947
Heat shock 70 kDa protein 1A	IC50	=	6060.0	nM	5.22	PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay f...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	7580.0	nM	5.12	PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study....	-
MSN-CD44	IC50	=	27000.0	nM	4.57	Inhibition of full-length human GST-tagged MSN/Venus-Flag-tagged CD44 interactio...	37874947
Heat shock cognate 71 kDa protein	IC50	=	48400.0	nM	4.32	PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. ...	-
Dual specificity protein phosphatase 6	IC50	=	47470.0	nM	4.32	PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as...	-
Dual specificity protein phosphatase 6	IC50	=	52000.0	nM	4.28	PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi...	-
Glyceraldehyde-3-phosphate dehydrogenase	IC50	=	97400.0	nM	4.01	PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confi...	-

PubMed	DOI	Target Context	# Activities
37874947	10.1021/acs.jmedchem.3c01277	Histone-lysine N-methyltransferase EZH2	1
37874947	10.1021/acs.jmedchem.3c01277	MSN-CD44	1

Data from ChEMBL 36 via Core Engine