Compound Detail

CHEMBL1987461

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CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1987461
Phase	Preclinical
Structure Type	MOL
InChI Key	XZOPIDIWGAMWED-SSDVNMTOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.4

MW (Da)

2.88

ALogP

HBA

HBD

93.6

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 12 meas. best 6.05

IC50 1 meas. best 4.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.05	5.3714	900.0	7
BJ CHEMBL614358	EC50	6.03	5.3925	944.0	4
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.94	5.94	1157.0	1
Unchecked CHEMBL612545	IC50	4.33	4.33	46638.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	900.0	nM	6.05	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
BJ	EC50	=	944.0	nM	6.03	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
ATP-dependent molecular chaperone HSP82	EC50	=	1157.0	nM	5.94	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	3347.0	nM	5.47	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
BJ	EC50	=	4191.0	nM	5.38	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	4287.0	nM	5.37	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	EC50	=	4540.0	nM	5.34	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	6838.0	nM	5.17	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
BJ	EC50	=	7443.0	nM	5.13	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	EC50	=	7511.0	nM	5.12	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	EC50	=	8387.0	nM	5.08	PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans...	-
BJ	EC50	=	9266.0	nM	5.03	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	46638.0	nM	4.33	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-

Data from ChEMBL 36 via Core Engine