Compound Detail

CHEMBL5647575

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CC(=O)c1c(-c2nccc(NCCN3CCCC3)n2)[nH]c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5647575
Phase	Preclinical
Structure Type	MOL
InChI Key	JQPYFEOHSOODIO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.4

MW (Da)

3.34

ALogP

HBA

HBD

73.9

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 2 meas. best 6.97

IC50 1 meas. best 4.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3T3-L1 CHEMBL614510	EC50	6.97	6.97	106.0	1
Adipocyte CHEMBL614658	EC50	6.54	6.54	289.0	1
3T3-L1 CHEMBL614510	IC50	4.57	4.57	26980.0	1

Parameter	Value	Units	Species
AUC	219.2	ng.hr.mL-1	Rattus norvegicus
AUC	224.9	ng.hr.mL-1	Rattus norvegicus
AUC	1380.0	ng.hr.mL-1	Rattus norvegicus
AUC	1472.0	ng.hr.mL-1	Rattus norvegicus
Cmax	0.1683	ug.mL-1	Rattus norvegicus
F	63.0	%	Rattus norvegicus
F	65.5	%	Rattus norvegicus
T1/2	1.9	hr	Rattus norvegicus
T1/2	2.9	hr	Rattus norvegicus
Tmax	2.8	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3T3-L1	EC50	=	106.0	nM	6.97	Anti-adipogenic activity in mouse 3T3-L1 cells assessed as lipid-lowering activi...	37607439
Adipocyte	EC50	=	289.0	nM	6.54	Anti-adipogenic activity against mouse preliminary Adipocytes assessed as lipid-...	37607439
3T3-L1	IC50	=	26980.0	nM	4.57	Cytotoxicity against mouse 3T3-L1 cells assessed as reduction in cell viability ...	37607439

PubMed	DOI	Target Context	# Activities
37607439	10.1016/j.ejmech.2023.115729	Mus musculus	20
37607439	10.1016/j.ejmech.2023.115729	ADMET	17
37607439	10.1016/j.ejmech.2023.115729	3T3-L1	15
37607439	10.1016/j.ejmech.2023.115729	No relevant target	1
37607439	10.1016/j.ejmech.2023.115729	Adipocyte	1

Data from ChEMBL 36 via Core Engine