Compound Detail

CHEMBL1605956

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CCOC(=O)c1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1605956
Phase	Preclinical
Structure Type	MOL
InChI Key	MDJMMLITJGVNQI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.2

MW (Da)

2.37

ALogP

HBA

HBD

90.3

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 6.24

IC50 3 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.7	6.7	200.0	1
Unchecked CHEMBL612545	EC50	6.24	5.8025	582.0	4
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.05	6.05	894.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.83	5.83	1468.0	1
Protein RecA CHEMBL1741171	EC50	5.42	5.42	3770.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.01	5.01	9766.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	200.0	nM	6.7	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	EC50	=	582.0	nM	6.24	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
ATP-dependent molecular chaperone HSP82	EC50	=	894.0	nM	6.05	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Sphingosine 1-phosphate receptor 4	IC50	=	1468.0	nM	5.83	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Unchecked	EC50	=	1960.0	nM	5.71	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Unchecked	EC50	=	2060.0	nM	5.69	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Unchecked	EC50	=	2690.0	nM	5.57	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Protein RecA	EC50	=	3770.0	nM	5.42	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Sphingosine 1-phosphate receptor 1	IC50	=	9766.0	nM	5.01	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-

PubMed	DOI	Target Context	# Activities
38318365	10.1016/j.isci.2024.108907	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	1

Data from ChEMBL 36 via Core Engine