Compound Detail

CHEMBL1458479

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C#CC(=O)N(c1ccc(OC)c(OC)c1)C(C(=O)NC1CCCC1)c1cccs1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1458479
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJOVIVFCQIYYGP-UHFFFAOYSA-N
Parent Compound	CHEMBL1621541
Active Moiety	CHEMBL1621541

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.5

MW (Da)

3.53

ALogP

HBA

HBD

67.9

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.7

EC50 4 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BJ CHEMBL614358	EC50	6.77	5.7333	171.0	3
Unchecked CHEMBL612545	IC50	6.7	5.3867	200.0	3
Jurkat CHEMBL397	IC50	6.58	6.58	260.0	1
Melanocortin receptor 4 CHEMBL259	IC50	5.6	5.6	2515.0	1
Unchecked CHEMBL612545	EC50	5.45	5.45	3539.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.32	5.32	4830.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.28	5.28	5280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJ	EC50	=	171.0	nM	6.77	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	200.0	nM	6.7	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both...	-
Jurkat	IC50	=	260.0	nM	6.58	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b...	-
Melanocortin receptor 4	IC50	=	2515.0	nM	5.6	PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay fo...	-
Unchecked	EC50	=	3539.0	nM	5.45	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
X-box-binding protein 1	IC50	=	4830.0	nM	5.32	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Unchecked	IC50	=	4770.0	nM	5.32	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot...	-
BJ	EC50	=	5226.0	nM	5.28	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
DNA damage-inducible transcript 3 protein	IC50	=	5280.0	nM	5.28	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
BJ	EC50	=	7038.0	nM	5.15	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	73000.0	nM	4.14	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of both...	-

Data from ChEMBL 36 via Core Engine