Compound Detail

CHEMBL5639170

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(=O)c1c(-c2nc(NCCN3CCCC3)c3ccccc3n2)[nH]c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5639170
Phase	Preclinical
Structure Type	MOL
InChI Key	SZMBBZGQNOVSAZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.5

MW (Da)

4.49

ALogP

HBA

HBD

73.9

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 1 meas. best 7.35

IC50 1 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3T3-L1 CHEMBL614510	EC50	7.35	7.35	45.0	1
3T3-L1 CHEMBL614510	IC50	5.07	5.07	8490.0	1

Parameter	Value	Units	Species
AUC	603.0	ng.hr.mL-1	Rattus norvegicus
AUC	748.8	ng.hr.mL-1	Rattus norvegicus
AUC	574.4	ng.hr.mL-1	Rattus norvegicus
AUC	615.6	ng.hr.mL-1	Rattus norvegicus
Cmax	0.0637	ug.mL-1	Rattus norvegicus
F	38.1	%	Rattus norvegicus
F	32.9	%	Rattus norvegicus
T1/2	12.4	hr	Rattus norvegicus
T1/2	6.5	hr	Rattus norvegicus
Tmax	1.2	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3T3-L1	EC50	=	45.0	nM	7.35	Anti-adipogenic activity in mouse 3T3-L1 cells assessed as lipid-lowering activi...	37607439
3T3-L1	IC50	=	8490.0	nM	5.07	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	ADMET	17
37607439	10.1016/j.ejmech.2023.115729	3T3-L1	3
37607439	10.1016/j.ejmech.2023.115729	No relevant target	1

Data from ChEMBL 36 via Core Engine