Compound Detail

CHEMBL1610008

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O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1610008
Phase	Preclinical
Structure Type	MOL
InChI Key	BBQRBOIMSKMFFO-LTGZKZEYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

478.5

MW (Da)

6.02

ALogP

HBA

HBD

113.9

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	6.38	6.38	416.7	1
Unchecked CHEMBL612545	IC50	5.96	5.296	1100.0	5
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	5.25	5.25	5560.0	1
Envelope glycoprotein gp160 CHEMBL1293311	IC50	5.0	5.0	9900.0	1
C-C chemokine receptor type 6 CHEMBL4423	IC50	4.73	4.73	18800.0	1
Leucine aminopeptidase CHEMBL1293313	IC50	4.67	4.67	21430.0	1
Beta-galactosidase CHEMBL1293264	IC50	4.47	4.47	33800.0	1

Parameter	Value	Units	Species
AUC	280.8	-	Chlorocebus sabaeus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	416.66	nM	6.38	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Unchecked	IC50	=	1100.0	nM	5.96	Inhibition of ATG5-ATG16L1 (unknown origin) protein protein interaction expresse...	36749313
Unchecked	IC50	=	1700.0	nM	5.77	Inhibition of ATG5-TECAIR (unknown origin) protein protein interaction expressed...	36749313
Unchecked	IC50	=	5325.0	nM	5.27	PUBCHEM_BIOASSAY: Anti-Viral Drugs Against Arbovirus Infections, a Confirmatory ...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	5560.0	nM	5.25	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Envelope glycoprotein gp160	IC50	=	9900.0	nM	5.0	PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno...	-
Unchecked	IC50	=	17200.0	nM	4.76	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
C-C chemokine receptor type 6	IC50	=	18800.0	nM	4.73	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th...	-
Unchecked	IC50	=	18961.0	nM	4.72	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Leucine aminopeptidase	IC50	=	21430.0	nM	4.67	PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminop...	-
Beta-galactosidase	IC50	=	33800.0	nM	4.47	PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzym...	-

PubMed	DOI	Target Context	# Activities
36749313	10.1021/acs.jmedchem.2c01233	Unchecked	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
32353859	10.1038/s41586-020-2286-9	SARS-CoV-2	2
32353859	10.1038/s41586-020-2286-9	Vero C1008	2
-	10.6019/CHEMBL4495565	Vero C1008	2
-	10.6019/CHEMBL4495565	ADMET	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
36749313	10.1021/acs.jmedchem.2c01233	COS-7	2
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
32353859	10.1038/s41586-020-2286-9	ADMET	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
37669595	10.1016/j.ejmech.2023.115781	Unchecked	1

Data from ChEMBL 36 via Core Engine