Compound Detail

CHEMBL1351081

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Cc1ccc(NC(=O)c2cc(N3C(=O)C=CC3=O)ccc2N2CCOCC2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1351081
Phase	Preclinical
Structure Type	MOL
InChI Key	MFLBKFTVOYEZKX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

425.9

MW (Da)

3.17

ALogP

HBA

HBD

79.0

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H20ClN3O4
MW	425.87
Aromatic Rings	2
Heavy Atoms	30
NP-Likeness	-1.79

Activity Summary

EC50 7 meas. best 5.7

IC50 7 meas. best 5.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CHO CHEMBL613853	IC50	5.77	5.77	1696.0	1
Unchecked CHEMBL612545	EC50	5.7	5.45	2009.0	2
Large ribosomal subunit protein eL19A CHEMBL1741172	EC50	5.4	5.4	4019.0	1
Toll-like receptor 9 CHEMBL5804	IC50	5.26	5.26	5482.0	1
Streptokinase A CHEMBL1293228	EC50	5.17	5.055	6679.0	2
Melanocortin receptor 4 CHEMBL259	IC50	5.07	5.07	8430.0	1
Beta Lactamase CHEMBL1293246	IC50	5.02	5.02	9482.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	4.92	4.92	11972.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	4.91	4.91	12200.0	1
Streptococcus CHEMBL612313	EC50	4.87	4.87	13415.0	1
Unchecked CHEMBL612545	IC50	4.54	4.54	28649.0	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.32	4.32	48100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CHO	IC50	=	1696.0	nM	5.77	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Unchecked	EC50	=	2009.0	nM	5.7	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Large ribosomal subunit protein eL19A	EC50	=	4019.0	nM	5.4	PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy...	-
Toll-like receptor 9	IC50	=	5482.0	nM	5.26	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Unchecked	EC50	=	6370.0	nM	5.2	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Streptokinase A	EC50	=	6679.0	nM	5.17	PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I...	-
Melanocortin receptor 4	IC50	=	8430.0	nM	5.07	PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay fo...	-
Beta Lactamase	IC50	=	9482.0	nM	5.02	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen...	-
Streptokinase A	EC50	=	11515.0	nM	4.94	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus sp. 'group A'	EC50	=	11972.0	nM	4.92	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	12200.0	nM	4.91	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Streptococcus	EC50	=	13415.0	nM	4.87	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Unchecked	IC50	=	28649.0	nM	4.54	PUBCHEM_BIOASSAY: Counterscreen for biased ligands (antagonists) of the melanoco...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	48100.0	nM	4.32	PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv...	-

Data from ChEMBL 36 via Core Engine