Compound Detail

CHEMBL43087

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CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL43087
Phase	Preclinical
Structure Type	MOL
InChI Key	WSWMIGCNSWBCNT-KBUPBQIOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.4

MW (Da)

-1.95

ALogP

HBA

HBD

156.6

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 9.28

IC50 1 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	Ki	9.28	9.28	0.5	2
Stromelysin-1 CHEMBL283	Ki	8.48	8.48	3.3	2
Matrix metalloproteinase-9 CHEMBL321	Ki	7.85	7.85	14.0	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	7.55	7.55	28.0	1
Interstitial collagenase CHEMBL332	Ki	6.89	6.89	128.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	Ki	=	0.53	nM	9.28	Inhibition of recombinant human TNF-alpha converting enzyme	15006405
Disintegrin and metalloproteinase domain-containing protein 17	Ki	=	0.53	nM	9.28	Inhibition of human tumor necrosis factor alpha converting enzyme	15055993
Stromelysin-1	Ki	=	3.3	nM	8.48	Inhibition of recombinant human matrix metalloprotease-3	15006405
Stromelysin-1	Ki	=	3.3	nM	8.48	Inhibition of human recombinant matrix metalloprotease 3	15055993
Matrix metalloproteinase-9	Ki	=	14.24	nM	7.85	Inhibition of recombinant human matrix metalloprotease-9	15006405
Matrix metalloproteinase-9	Ki	=	14.0	nM	7.85	Inhibition of human recombinant matrix metalloprotease 9	15055993
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	28.0	nM	7.55	Inhibition of heparin-binding HB-EGF shedding	15055993
Interstitial collagenase	Ki	=	128.22	nM	6.89	Inhibition of recombinant human matrix metalloprotease-1	15006405
Interstitial collagenase	Ki	=	128.0	nM	6.89	Inhibition of human recombinant matrix metalloprotease 1	15055993

PubMed	DOI	Target Context	# Activities
15055993	10.1021/jm0304313	Disintegrin and metalloproteinase domain-containing protein 17	2
15006405	10.1016/j.bmcl.2003.12.091	Interstitial collagenase	1
15006405	10.1016/j.bmcl.2003.12.091	Stromelysin-1	1
15006405	10.1016/j.bmcl.2003.12.091	Matrix metalloproteinase-9	1
15006405	10.1016/j.bmcl.2003.12.091	Disintegrin and metalloproteinase domain-containing protein 17	1
15055993	10.1021/jm0304313	Interstitial collagenase	1
15055993	10.1021/jm0304313	Stromelysin-1	1
15055993	10.1021/jm0304313	Matrix metalloproteinase-9	1

Data from ChEMBL 36 via Core Engine