Compound Detail

CHEMBL1683453

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C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1683453
Phase	Preclinical
Structure Type	MOL
InChI Key	JGAIDLBSMBNOAG-XDHUDOTRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

578.6

MW (Da)

4.55

ALogP

HBA

HBD

103.7

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 9.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318	IC50	9.28	9.28	0.5	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	7.72	7.72	19.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.72	5.72	1900.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	5.44	5.44	3600.0	1
Interstitial collagenase CHEMBL332	IC50	5.01	5.01	9700.0	1
Collagenase 3 CHEMBL280	IC50	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	0.52	nM	9.28	Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in f...	21300546
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	0.52	nM	9.28	Immunoblotting: Protein concentrations were measured using the Micro BCA Protein...	-
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	19.0	nM	7.72	Inhibition of TACE assessed as substrate cleavage by measuring increase in fluor...	21300546
72 kDa type IV collagenase	IC50	=	1900.0	nM	5.72	Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring...	21300546
Matrix metalloproteinase-14	IC50	=	3600.0	nM	5.44	Inhibition of recombinant human MMP14 assessed as substrate cleavage by measurin...	21300546
Interstitial collagenase	IC50	=	9700.0	nM	5.01	Inhibition of recombinant human MMP1 assessed as substrate cleavage by measuring...	21300546
Collagenase 3	IC50	=	16000.0	nM	4.8	Inhibition of recombinant human MMP13 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	Matrix metalloproteinase-14	1
21300546	10.1016/j.bmcl.2011.01.036	Interstitial collagenase	1
21300546	10.1016/j.bmcl.2011.01.036	Collagenase 3	1

Data from ChEMBL 36 via Core Engine