Compound Detail

CHEMBL3926071

Enter ChEMBL ID:

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

CCOCCC1(Oc2ccc(-c3cccc(CNC(=O)c4nc5ccccc5c(=O)[nH]4)c3)cc2)C(=O)NC(=O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3926071
Phase	Preclinical
Structure Type	MOL
InChI Key	UGWWPGUNBPZMDD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

569.6

MW (Da)

2.43

ALogP

HBA

HBD

168.6

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	9.64	9.64	0.2	1
Neutrophil collagenase CHEMBL4588	IC50	7.25	7.25	56.0	1
72 kDa type IV collagenase CHEMBL333	IC50	6.96	6.96	110.0	1
Macrophage metalloelastase CHEMBL4393	IC50	6.27	6.27	540.0	1
Stromelysin-2 CHEMBL4270	IC50	6.03	6.03	930.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	5.8	5.8	1600.0	1
Stromelysin-1 CHEMBL283	IC50	5.48	5.48	3300.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	5.43	5.43	3700.0	1

Parameter	Value	Units	Species
CL	-5.0	mL.min-1.g-1	Rattus norvegicus
CL	12.0	mL.min-1.g-1	Homo sapiens
CL	0.35	mL.min-1.kg-1	Rattus norvegicus
F	32.0	%	Rattus norvegicus
Vd	0.054	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	IC50	=	0.23	nM	9.64	Inhibition of recombinant human AMPA-activated MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2...	27825552
Neutrophil collagenase	IC50	=	56.0	nM	7.25	Inhibition of recombinant human AMPA-activated MMP8 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
72 kDa type IV collagenase	IC50	=	110.0	nM	6.96	Inhibition of recombinant human AMPA-activated MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
Macrophage metalloelastase	IC50	=	540.0	nM	6.27	Inhibition of recombinant human AMPA-activated MMP12 using Cy3-PLGLK(Cy5Q)AR-NH2...	27825552
Stromelysin-2	IC50	=	930.0	nM	6.03	Inhibition of recombinant human AMPA-activated MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2...	27825552
Matrix metalloproteinase-9	IC50	=	1600.0	nM	5.8	Inhibition of recombinant human AMPA-activated MMP9 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
Stromelysin-1	IC50	=	3300.0	nM	5.48	Inhibition of recombinant human AMPA-activated MMP3 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
Matrix metalloproteinase-14	IC50	=	3700.0	nM	5.43	Inhibition of recombinant human GST-tagged MMP14 using Cy3-PLGLK(Cy5Q)AR-NH2 as ...	27825552

PubMed	DOI	Target Context	# Activities
27825552	10.1016/j.bmc.2016.09.009	Unchecked	9
27825552	10.1016/j.bmc.2016.09.009	ADMET	6
27825552	10.1016/j.bmc.2016.09.009	Collagenase 3	1
27825552	10.1016/j.bmc.2016.09.009	No relevant target	1
27825552	10.1016/j.bmc.2016.09.009	Cytochrome P450 3A4	1
27825552	10.1016/j.bmc.2016.09.009	Neutrophil collagenase	1
27825552	10.1016/j.bmc.2016.09.009	72 kDa type IV collagenase	1
27825552	10.1016/j.bmc.2016.09.009	MMP-2/MMP-13	1
27825552	10.1016/j.bmc.2016.09.009	Macrophage metalloelastase	1
27825552	10.1016/j.bmc.2016.09.009	Stromelysin-2	1
27825552	10.1016/j.bmc.2016.09.009	Matrix metalloproteinase-9	1
27825552	10.1016/j.bmc.2016.09.009	Stromelysin-1	1
27825552	10.1016/j.bmc.2016.09.009	Matrix metalloproteinase-14	1
27825552	10.1016/j.bmc.2016.09.009	Interstitial collagenase	1
27825552	10.1016/j.bmc.2016.09.009	Matrilysin	1
27825552	10.1016/j.bmc.2016.09.009	Disintegrin and metalloproteinase domain-containing protein 17	1

Data from ChEMBL 36 via Core Engine