Compound Detail

CHEMBL3958969

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O=C(NCc1cccc(OCCCS(=O)(=O)N2CCCCC2C(=O)NO)c1)c1nc2ccccc2c(=O)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3958969
Phase	Preclinical
Structure Type	MOL
InChI Key	JGWTVBVOISUVJD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

543.6

MW (Da)

1.31

ALogP

HBA

HBD

170.8

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 10.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	10.28	10.28	0.1	1
72 kDa type IV collagenase CHEMBL333	IC50	9.24	9.24	0.6	1
Neutrophil collagenase CHEMBL4588	IC50	8.92	8.92	1.2	1
Macrophage metalloelastase CHEMBL4393	IC50	8.74	8.74	1.8	1
Stromelysin-1 CHEMBL283	IC50	8.59	8.59	2.6	1
Stromelysin-2 CHEMBL4270	IC50	8.59	8.59	2.6	1
Matrix metalloproteinase-9 CHEMBL321	IC50	7.14	7.14	72.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	6.29	6.29	510.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	6.26	6.26	550.0	1
Matrilysin CHEMBL4073	IC50	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	IC50	=	0.052	nM	10.28	Inhibition of recombinant human AMPA-activated MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2...	27825552
72 kDa type IV collagenase	IC50	=	0.57	nM	9.24	Inhibition of recombinant human AMPA-activated MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
Neutrophil collagenase	IC50	=	1.2	nM	8.92	Inhibition of recombinant human AMPA-activated MMP8 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
Macrophage metalloelastase	IC50	=	1.8	nM	8.74	Inhibition of recombinant human AMPA-activated MMP12 using Cy3-PLGLK(Cy5Q)AR-NH2...	27825552
Stromelysin-1	IC50	=	2.6	nM	8.59	Inhibition of recombinant human AMPA-activated MMP3 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
Stromelysin-2	IC50	=	2.6	nM	8.59	Inhibition of recombinant human AMPA-activated MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2...	27825552
Matrix metalloproteinase-9	IC50	=	72.0	nM	7.14	Inhibition of recombinant human AMPA-activated MMP9 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	510.0	nM	6.29	Inhibition of recombinant human TACE using Cy3-PLAQAV(Cy5Q-L-2,3-diaminopropioni...	27825552
Matrix metalloproteinase-14	IC50	=	550.0	nM	6.26	Inhibition of recombinant human GST-tagged MMP14 using Cy3-PLGLK(Cy5Q)AR-NH2 as ...	27825552
Matrilysin	IC50	=	2000.0	nM	5.7	Inhibition of recombinant human AMPA-activated MMP7 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552

PubMed	DOI	Target Context	# Activities
27825552	10.1016/j.bmc.2016.09.009	Collagenase 3	1
27825552	10.1016/j.bmc.2016.09.009	72 kDa type IV collagenase	1
27825552	10.1016/j.bmc.2016.09.009	Neutrophil collagenase	1
27825552	10.1016/j.bmc.2016.09.009	Macrophage metalloelastase	1
27825552	10.1016/j.bmc.2016.09.009	Stromelysin-1	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	Disintegrin and metalloproteinase domain-containing protein 17	1
27825552	10.1016/j.bmc.2016.09.009	Matrix metalloproteinase-14	1
27825552	10.1016/j.bmc.2016.09.009	Matrilysin	1
27825552	10.1016/j.bmc.2016.09.009	Interstitial collagenase	1

Data from ChEMBL 36 via Core Engine