Compound Detail

CHEMBL1985664

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COc1ccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1Cn1cc([N+](=O)[O-])cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1985664
Phase	Preclinical
Structure Type	MOL
InChI Key	NUHAWFOVGGVMMF-IFRROFPPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.4

MW (Da)

1.73

ALogP

HBA

HBD

172.3

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.16

EC50 3 meas. best 5.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.16	5.7267	689.1	3
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.84	5.84	1436.0	1
Unchecked CHEMBL612545	EC50	5.49	5.005	3252.0	2
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.37	5.37	4308.1	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	4.92	4.92	12011.0	1
Aminopeptidase N CHEMBL4117	IC50	4.03	4.03	92590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	689.08	nM	6.16	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
ATP-dependent molecular chaperone HSP82	EC50	=	1436.0	nM	5.84	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	IC50	=	2497.0	nM	5.6	PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio...	-
Unchecked	EC50	=	3252.0	nM	5.49	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Unchecked	IC50	=	3838.0	nM	5.42	PubChem BioAssay. Fluorescence-based biochemical primary high throughput dose re...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	4308.1	nM	5.37	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Mannose-6-phosphate isomerase	IC50	=	12011.0	nM	4.92	PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom...	-
Unchecked	EC50	=	30033.0	nM	4.52	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Aminopeptidase N	IC50	=	92590.0	nM	4.03	PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep...	-

Data from ChEMBL 36 via Core Engine