Compound Detail

CHEMBL321556

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CC#CCOc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL321556
Phase	Preclinical
Structure Type	MOL
InChI Key	DQDPBMDGDOPPLK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.4

MW (Da)

0.21

ALogP

HBA

HBD

95.9

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.15

Ki 6 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	8.15	8.15	7.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	Ki	8.0	8.0	10.0	1
Collagenase 3 CHEMBL280	Ki	7.77	7.77	17.0	1
72 kDa type IV collagenase CHEMBL333	Ki	7.57	7.57	27.0	1
Neutrophil collagenase CHEMBL4588	Ki	7.37	6.735	43.0	2
Collagenase 3 CHEMBL280	IC50	7.0	7.0	99.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	6.51	6.51	309.0	2
Interstitial collagenase CHEMBL332	IC50	5.72	5.72	1895.0	2
Matrilysin CHEMBL4073	Ki	5.47	5.47	3400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	7.0	nM	8.15	In vitro inhibition of tumor necrosis factor-alpha converting enzyme	12873518
Disintegrin and metalloproteinase domain-containing protein 17	Ki	=	10.0	nM	8.0	Inhibition of TNF-alpha converting enzyme	17289381
Collagenase 3	Ki	=	17.0	nM	7.77	Inhibition of MMP13	17289381
72 kDa type IV collagenase	Ki	=	27.0	nM	7.57	Inhibition of MMP2	17289381
Neutrophil collagenase	Ki	=	43.0	nM	7.37	Inhibition of MMP8	17289381
Collagenase 3	IC50	=	99.0	nM	7.0	In vitro inhibition of Matrix metalloprotein 13	12873518
Matrix metalloproteinase-9	IC50	=	309.0	nM	6.51	In vitro inhibition of Matrix metalloprotein-9	12873518
Matrix metalloproteinase-9	IC50	=	309.03	nM	6.51	Inhibition of MMP9	17275314
Neutrophil collagenase	Ki	=	800.0	nM	6.1	Inhibition of MMP9	17289381
Interstitial collagenase	IC50	=	1895.0	nM	5.72	In vitro inhibition of Matrix metalloprotein 1	12873518
Interstitial collagenase	IC50	=	1905.46	nM	5.72	Inhibition of MMP1	17275314
Matrilysin	Ki	=	3400.0	nM	5.47	Inhibition of MMP7	17289381

PubMed	DOI	Target Context	# Activities
17289381	10.1016/j.bmcl.2007.01.064	Neutrophil collagenase	2
12873518	10.1016/s0960-894x(03)00514-6	Disintegrin and metalloproteinase domain-containing protein 17	1
12873518	10.1016/s0960-894x(03)00514-6	THP-1	1
12873518	10.1016/s0960-894x(03)00514-6	Interstitial collagenase	1
12873518	10.1016/s0960-894x(03)00514-6	Matrix metalloproteinase-9	1
12873518	10.1016/s0960-894x(03)00514-6	Collagenase 3	1
17289381	10.1016/j.bmcl.2007.01.064	Disintegrin and metalloproteinase domain-containing protein 17	1
17289381	10.1016/j.bmcl.2007.01.064	72 kDa type IV collagenase	1
17289381	10.1016/j.bmcl.2007.01.064	Matrilysin	1
17289381	10.1016/j.bmcl.2007.01.064	Collagenase 3	1
17275314	10.1016/j.bmc.2007.01.011	Matrix metalloproteinase-9	1
17275314	10.1016/j.bmc.2007.01.011	Interstitial collagenase	1

Data from ChEMBL 36 via Core Engine