Compound Detail

CHEMBL1078281

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C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)s1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1078281
Phase	Preclinical
Structure Type	MOL
InChI Key	GRSFKJZRDUZQPW-ONUMYQOESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.9

MW (Da)

3.12

ALogP

HBA

HBD

101.3

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	8.47	8.47	3.4	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	8.47	8.47	3.4	1
A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318	IC50	8.4	8.4	4.0	1
A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285	IC50	8.13	8.13	7.4	2
Matrix metalloproteinase-9 CHEMBL321	IC50	7.24	7.24	58.0	1
Stromelysin-1 CHEMBL283	IC50	7.17	7.17	68.0	1
Interstitial collagenase CHEMBL332	IC50	6.75	6.75	180.0	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	5.4	5.4	4000.0	2

Parameter	Value	Units	Species
F	81.0	%	Rattus norvegicus
T1/2	4.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-14	IC50	=	3.4	nM	8.47	Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader	21417219
Collagenase 3	IC50	=	3.4	nM	8.47	Inhibition of human recombinant MMP13 after 60 mins by fluorescence plate reader	21417219
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	4.0	nM	8.4	Inhibition of human recombinant aggrecanase 1 after 150 mins by fluorescence pla...	21417219
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	7.4	nM	8.13	Inhibition of ADAMTS5	19767207
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	7.4	nM	8.13	Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence pla...	21417219
Matrix metalloproteinase-9	IC50	=	58.0	nM	7.24	Inhibition of human recombinant MMP9 after 60 mins by fluorescence plate reader	21417219
Stromelysin-1	IC50	=	68.0	nM	7.17	Inhibition of human recombinant MMP3 after 60 mins by fluorescence plate reader	21417219
Interstitial collagenase	IC50	=	180.0	nM	6.75	Inhibition of MMP-1	19767207
Interstitial collagenase	IC50	=	180.0	nM	6.75	Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader	21417219
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	4000.0	nM	5.4	Inhibition of TACE	19767207
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	4000.0	nM	5.4	Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader	21417219

PubMed	DOI	Target Context	# Activities
19767207	10.1016/j.bmcl.2009.08.093	Rattus norvegicus	2
19767207	10.1016/j.bmcl.2009.08.093	A disintegrin and metalloproteinase with thrombospondin motifs 5	1
19767207	10.1016/j.bmcl.2009.08.093	Interstitial collagenase	1
19767207	10.1016/j.bmcl.2009.08.093	Disintegrin and metalloproteinase domain-containing protein 17	1
21417219	10.1021/jm101609j	Interstitial collagenase	1
21417219	10.1021/jm101609j	A disintegrin and metalloproteinase with thrombospondin motifs 4	1
21417219	10.1021/jm101609j	A disintegrin and metalloproteinase with thrombospondin motifs 5	1
21417219	10.1021/jm101609j	Matrix metalloproteinase-14	1
21417219	10.1021/jm101609j	Disintegrin and metalloproteinase domain-containing protein 17	1
21417219	10.1021/jm101609j	Stromelysin-1	1
21417219	10.1021/jm101609j	Matrix metalloproteinase-9	1
21417219	10.1021/jm101609j	Collagenase 3	1

Data from ChEMBL 36 via Core Engine