Compound Detail

CHEMBL1683458

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Cc1cc(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c(C)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1683458
Phase	Preclinical
Structure Type	MOL
InChI Key	SOTNGZPOQMJOPI-BVZFJXPGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

521.7

MW (Da)

3.40

ALogP

HBA

HBD

116.6

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318	IC50	9.37	9.37	0.4	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	6.64	6.64	230.0	1
72 kDa type IV collagenase CHEMBL333	IC50	4.92	4.92	12000.0	1
Collagenase 3 CHEMBL280	IC50	4.85	4.85	14000.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	4.77	4.77	17000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	0.43	nM	9.37	Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in f...	21300546
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	0.43	nM	9.37	Immunoblotting: Protein concentrations were measured using the Micro BCA Protein...	-
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	230.0	nM	6.64	Inhibition of TACE assessed as substrate cleavage by measuring increase in fluor...	21300546
72 kDa type IV collagenase	IC50	=	12000.0	nM	4.92	Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring...	21300546
Collagenase 3	IC50	=	14000.0	nM	4.85	Inhibition of recombinant human MMP13 assessed as substrate cleavage by measurin...	21300546
Matrix metalloproteinase-14	IC50	=	17000.0	nM	4.77	Inhibition of recombinant human MMP14 assessed as substrate cleavage by measurin...	21300546

PubMed	DOI	Target Context	# Activities
21300546	10.1016/j.bmcl.2011.01.036	A disintegrin and metalloproteinase with thrombospondin motifs 4	1
21300546	10.1016/j.bmcl.2011.01.036	Disintegrin and metalloproteinase domain-containing protein 17	1
21300546	10.1016/j.bmcl.2011.01.036	72 kDa type IV collagenase	1
21300546	10.1016/j.bmcl.2011.01.036	Collagenase 3	1
21300546	10.1016/j.bmcl.2011.01.036	Matrix metalloproteinase-14	1
21300546	10.1016/j.bmcl.2011.01.036	Interstitial collagenase	1

Data from ChEMBL 36 via Core Engine