Compound Detail

CHEMBL1459767

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COC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1459767
Phase	Preclinical
Structure Type	MOL
InChI Key	XZHUPIKVUNTZKK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

301.3

MW (Da)

1.27

ALogP

HBA

HBD

84.7

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H15N3O4
MW	301.30
Aromatic Rings	2
Heavy Atoms	22
NP-Likeness	-1.59

Activity Summary

EC50 7 meas. best 6.54

IC50 6 meas. best 5.94

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.54	5.9675	290.0	4
Nucleic Acid CHEMBL345	EC50	6.21	6.21	610.0	1
Heat shock factor protein 1 CHEMBL5313	EC50	6.18	6.18	665.0	1
Unchecked CHEMBL612545	IC50	5.94	5.5467	1140.0	3
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	5.89	5.89	1288.0	1
Krueppel-like factor 5 CHEMBL1293249	IC50	5.69	5.69	2037.0	1
Signal transducer and activator of transcription 1-alpha/beta CHEMBL6101	IC50	5.01	5.01	9865.0	1
Luciferin 4-monooxygenase CHEMBL5567	EC50	4.8	4.8	15758.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	290.0	nM	6.54	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Nucleic Acid	EC50	=	610.0	nM	6.21	PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans...	-
Heat shock factor protein 1	EC50	=	665.0	nM	6.18	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	EC50	=	1062.0	nM	5.97	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	IC50	=	1140.0	nM	5.94	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Signal transducer and activator of transcription 3	IC50	=	1288.0	nM	5.89	PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (C...	-
Unchecked	EC50	=	1778.0	nM	5.75	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Krueppel-like factor 5	IC50	=	2037.0	nM	5.69	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
Unchecked	EC50	=	2453.0	nM	5.61	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	IC50	=	3870.0	nM	5.41	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Unchecked	IC50	=	5080.0	nM	5.29	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Signal transducer and activator of transcription 1-alpha/beta	IC50	=	9865.0	nM	5.01	PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-b...	-
Luciferin 4-monooxygenase	EC50	=	15758.0	nM	4.8	PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit...	-

Data from ChEMBL 36 via Core Engine