Compound Detail

CHEMBL190414

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CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL190414
Phase	Preclinical
Structure Type	BOTH
InChI Key	DOFAQXCYFQKSHT-SRVKXCTJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.4

MW (Da)

0.04

ALogP

HBA

HBD

103.9

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 3 meas. best 4.64

IC50 1 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Angiotensin-converting enzyme CHEMBL4074	IC50	5.05	5.05	9000.0	1
Solute carrier family 15 member 2 CHEMBL1743125	Ki	4.64	4.64	22908.7	2
Solute carrier family 15 member 1 CHEMBL4605	Ki	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Angiotensin-converting enzyme	IC50	=	9000.0	nM	5.05	Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assa...	21621881
Solute carrier family 15 member 2	Ki	=	23000.0	nM	4.64	Binding affinity to human PepT2 in SKTP cells	21741846
Solute carrier family 15 member 2	Ki	=	22908.68	nM	4.64	Binding affinity to human PepT2 in SKTP cells	21741846
Solute carrier family 15 member 1	Ki	=	100000.0	nM	4.0	Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells	15974593

PubMed	DOI	Target Context	# Activities
21741846	10.1016/j.bmc.2011.06.027	Solute carrier family 15 member 2	2
15974593	10.1021/jm048982w	Solute carrier family 15 member 1	1
21621881	10.1016/j.ejmech.2011.05.007	Angiotensin-converting enzyme	1

Data from ChEMBL 36 via Core Engine