Compound Detail

CHEMBL1522846

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O=C1C=CC(=O)C(C2=C3C(=O)N(CCc4ccccc4)CC(=O)N3CCC2)=C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1522846
Phase	Preclinical
Structure Type	MOL
InChI Key	BUOLDNZXUBADKY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.4

MW (Da)

1.58

ALogP

HBA

HBD

74.8

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.43

EC50 3 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hexokinase HKDC1 CHEMBL1741200	IC50	5.43	5.295	3730.0	2
Perilipin-1/ABHD5 CHEMBL3883313	IC50	5.36	5.36	4375.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.32	5.32	4746.6	1
1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5 CHEMBL3885501	IC50	5.24	5.24	5718.0	1
DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217	IC50	5.09	5.09	8150.0	1
Unchecked CHEMBL612545	EC50	5.0	5.0	9950.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.83	4.83	14867.0	1
C-C chemokine receptor type 6 CHEMBL4423	IC50	4.78	4.78	16700.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.34	4.34	45855.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hexokinase HKDC1	IC50	=	3730.0	nM	5.43	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Perilipin-1/ABHD5	IC50	=	4375.0	nM	5.36	PUBCHEM_BIOASSAY: Luminescence-based biochemical high throughput dose response a...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	4746.6	nM	5.32	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5	IC50	=	5718.0	nM	5.24	PUBCHEM_BIOASSAY: Luminescence-based biochemical high throughput dose response a...	-
Hexokinase HKDC1	IC50	=	6850.0	nM	5.16	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
DNA dC->dU-editing enzyme APOBEC-3G	IC50	=	8150.0	nM	5.09	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam...	-
Unchecked	EC50	=	9950.0	nM	5.0	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
Zinc finger protein mex-5	EC50	=	14867.0	nM	4.83	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
C-C chemokine receptor type 6	IC50	=	16700.0	nM	4.78	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th...	-
RNA-binding protein pos-1	EC50	=	45855.0	nM	4.34	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-

Data from ChEMBL 36 via Core Engine