Compound Detail

CHEMBL439330

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CNC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1ccc(OC)cc1)[C@H](CO)C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL439330
Phase	Preclinical
Structure Type	MOL
InChI Key	COUUBDFXGTZTPW-HRCADAONSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.4

MW (Da)

0.02

ALogP

HBA

HBD

128.2

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	Ki	8.1	8.1	8.0	1
Collagenase 3 CHEMBL280	Ki	8.0	8.0	10.0	1
Interstitial collagenase CHEMBL332	Ki	7.64	7.64	23.0	1

Parameter	Value	Units	Species
CL	23.2	mL.min-1.kg-1	Rattus norvegicus
Cmax	38.1	nM	Rattus norvegicus
F	8.4	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	Ki	=	8.0	nM	8.1	Binding affinity to recombinant TACE	16516469
Collagenase 3	Ki	=	10.0	nM	8.0	Binding affinity to recombinant MMP13	16516469
Interstitial collagenase	Ki	=	23.0	nM	7.64	Binding affinity to recombinant MMP1	16516469

PubMed	DOI	Target Context	# Activities
16516469	10.1016/j.bmcl.2006.02.042	Rattus norvegicus	4
16516469	10.1016/j.bmcl.2006.02.042	Disintegrin and metalloproteinase domain-containing protein 17	2
16516469	10.1016/j.bmcl.2006.02.042	Interstitial collagenase	1
16516469	10.1016/j.bmcl.2006.02.042	Stromelysin-1	1
16516469	10.1016/j.bmcl.2006.02.042	Collagenase 3	1

Data from ChEMBL 36 via Core Engine