Compound Detail

CHEMBL3889936

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CC(C)C(CS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)N(O)C=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3889936
Phase	Preclinical
Structure Type	MOL
InChI Key	HXZPYZWICHZKRL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

548.6

MW (Da)

3.17

ALogP

HBA

HBD

149.5

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 10.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	10.29	10.29	0.1	1
Stromelysin-2 CHEMBL4270	IC50	9.46	9.46	0.3	1
Neutrophil collagenase CHEMBL4588	IC50	8.89	8.89	1.3	1
Stromelysin-1 CHEMBL283	IC50	8.6	8.6	2.5	1
72 kDa type IV collagenase CHEMBL333	IC50	8.52	8.52	3.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	8.28	8.28	5.3	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	8.27	8.27	5.4	1
Macrophage metalloelastase CHEMBL4393	IC50	8.07	8.07	8.5	1
Interstitial collagenase CHEMBL332	IC50	7.75	7.75	18.0	1
Matrilysin CHEMBL4073	IC50	7.52	7.52	30.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	IC50	=	0.051	nM	10.29	Inhibition of recombinant human AMPA-activated MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2...	27825552
Stromelysin-2	IC50	=	0.35	nM	9.46	Inhibition of recombinant human AMPA-activated MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2...	27825552
Neutrophil collagenase	IC50	=	1.3	nM	8.89	Inhibition of recombinant human AMPA-activated MMP8 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
Stromelysin-1	IC50	=	2.5	nM	8.6	Inhibition of recombinant human AMPA-activated MMP3 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
72 kDa type IV collagenase	IC50	=	3.0	nM	8.52	Inhibition of recombinant human AMPA-activated MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
Matrix metalloproteinase-9	IC50	=	5.3	nM	8.28	Inhibition of recombinant human AMPA-activated MMP9 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
Matrix metalloproteinase-14	IC50	=	5.4	nM	8.27	Inhibition of recombinant human GST-tagged MMP14 using Cy3-PLGLK(Cy5Q)AR-NH2 as ...	27825552
Macrophage metalloelastase	IC50	=	8.5	nM	8.07	Inhibition of recombinant human AMPA-activated MMP12 using Cy3-PLGLK(Cy5Q)AR-NH2...	27825552
Interstitial collagenase	IC50	=	18.0	nM	7.75	Inhibition of recombinant human AMPA-activated MMP1 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
Matrilysin	IC50	=	30.0	nM	7.52	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	Stromelysin-2	1
27825552	10.1016/j.bmc.2016.09.009	Neutrophil collagenase	1
27825552	10.1016/j.bmc.2016.09.009	Stromelysin-1	1
27825552	10.1016/j.bmc.2016.09.009	72 kDa type IV collagenase	1
27825552	10.1016/j.bmc.2016.09.009	Macrophage metalloelastase	1
27825552	10.1016/j.bmc.2016.09.009	Matrix metalloproteinase-14	1
27825552	10.1016/j.bmc.2016.09.009	Matrix metalloproteinase-9	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