Compound Detail

CHEMBL3932562

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CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3932562
Phase	Preclinical
Structure Type	MOL
InChI Key	IWQSGINKBSWILJ-QHCPKHFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

549.6

MW (Da)

2.33

ALogP

HBA

HBD

170.3

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Stromelysin-2 CHEMBL4270	IC50	9.52	9.52	0.3	1
Neutrophil collagenase CHEMBL4588	IC50	9.09	9.09	0.8	1
Stromelysin-1 CHEMBL283	IC50	8.82	8.82	1.5	1
72 kDa type IV collagenase CHEMBL333	IC50	8.72	8.72	1.9	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	8.42	8.42	3.8	1
Matrix metalloproteinase-9 CHEMBL321	IC50	8.33	8.33	4.7	1
Matrilysin CHEMBL4073	IC50	8.14	8.14	7.3	1
Macrophage metalloelastase CHEMBL4393	IC50	8.09	8.09	8.1	1
Interstitial collagenase CHEMBL332	IC50	7.96	7.96	11.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Stromelysin-2	IC50	=	0.3	nM	9.52	Inhibition of recombinant human AMPA-activated MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2...	27825552
Neutrophil collagenase	IC50	=	0.82	nM	9.09	Inhibition of recombinant human AMPA-activated MMP8 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
Stromelysin-1	IC50	=	1.5	nM	8.82	Inhibition of recombinant human AMPA-activated MMP3 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
72 kDa type IV collagenase	IC50	=	1.9	nM	8.72	Inhibition of recombinant human AMPA-activated MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
Matrix metalloproteinase-14	IC50	=	3.8	nM	8.42	Inhibition of recombinant human GST-tagged MMP14 using Cy3-PLGLK(Cy5Q)AR-NH2 as ...	27825552
Matrix metalloproteinase-9	IC50	=	4.7	nM	8.33	Inhibition of recombinant human AMPA-activated MMP9 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
Matrilysin	IC50	=	7.3	nM	8.14	Inhibition of recombinant human AMPA-activated MMP7 using Cy3-PLGLK(Cy5Q)AR-NH2 ...	27825552
Macrophage metalloelastase	IC50	=	8.1	nM	8.09	Inhibition of recombinant human AMPA-activated MMP12 using Cy3-PLGLK(Cy5Q)AR-NH2...	27825552
Interstitial collagenase	IC50	=	11.0	nM	7.96	Inhibition of recombinant human AMPA-activated MMP1 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	Matrix metalloproteinase-14	1
27825552	10.1016/j.bmc.2016.09.009	Matrix metalloproteinase-9	1
27825552	10.1016/j.bmc.2016.09.009	Macrophage metalloelastase	1
27825552	10.1016/j.bmc.2016.09.009	Matrilysin	1
27825552	10.1016/j.bmc.2016.09.009	Interstitial collagenase	1
27825552	10.1016/j.bmc.2016.09.009	Disintegrin and metalloproteinase domain-containing protein 17	1

Data from ChEMBL 36 via Core Engine