Compound Detail

CHEMBL4846335

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CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(F)c(C(=O)OC)c2)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4846335
Phase	Preclinical
Structure Type	MOL
InChI Key	SJNPCVKXNHSFLS-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.5

MW (Da)

0.93

ALogP

HBA

HBD

99.6

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dipeptidyl peptidase 4 CHEMBL284	IC50	8.8	8.8	1.6	1

Parameter	Value	Units	Species
AUC	1735.83	ng.hr.mL-1	Rattus norvegicus
AUC	5880.28	ng.hr.mL-1	Rattus norvegicus
CL	3.0	mL.min-1.kg-1	Rattus norvegicus
CL	3.833	mL.min-1.kg-1	Rattus norvegicus
Cmax	2179.2	nM	Rattus norvegicus
Cmax	1623.49	nM	Rattus norvegicus
F	58.0	%	Rattus norvegicus
T1/2	6.29	hr	Rattus norvegicus
T1/2	1.73	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dipeptidyl peptidase 4	IC50	=	1.6	nM	8.8	Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated...	34399391

PubMed	DOI	Target Context	# Activities
34399391	10.1016/j.ejmech.2021.113765	ADMET	12
34399391	10.1016/j.ejmech.2021.113765	Mus musculus	9
34399391	10.1016/j.ejmech.2021.113765	Dipeptidyl peptidase 4	4
34399391	10.1016/j.ejmech.2021.113765	Dipeptidyl peptidase 9	1
34399391	10.1016/j.ejmech.2021.113765	L02	1
34399391	10.1016/j.ejmech.2021.113765	Dipeptidyl peptidase 8	1

Data from ChEMBL 36 via Core Engine