Compound Detail

CHEMBL550038

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CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCOC3=O)cc12)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL550038
Phase	Preclinical
Structure Type	MOL
InChI Key	FWPVXLYOKAOERT-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.4

MW (Da)

2.93

ALogP

HBA

HBD

126.2

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 16 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage metalloelastase CHEMBL4393	IC50	8.85	8.775	1.4	2
Unchecked CHEMBL612545	IC50	8.7	8.7	2.0	1
Macrophage metalloelastase CHEMBL2594	IC50	7.57	7.57	27.0	1
Neutrophil collagenase CHEMBL4588	IC50	7.43	7.43	37.0	1
72 kDa type IV collagenase CHEMBL333	IC50	7.18	7.18	66.0	1
Macrophage metalloelastase CHEMBL5506	IC50	7.14	7.14	72.0	1
Collagenase 3 CHEMBL280	IC50	6.97	6.97	106.0	1
Stromelysin-1 CHEMBL283	IC50	6.52	6.52	300.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	6.5	6.5	318.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	5.65	5.65	2250.0	1
Interstitial collagenase CHEMBL332	IC50	5.26	5.26	5460.0	1
Matrilysin CHEMBL4073	IC50	5.11	5.11	7830.0	1
A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318	IC50	4.75	4.75	18000.0	1
A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285	IC50	4.65	4.65	22600.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	4.4	4.4	40000.0	1

Parameter	Value	Units	Species
AUC	152.4	ng.hr/ml/mg/kg	Mus musculus
CL	18.0	mL.min-1.kg-1	Mus musculus
Cmax	1054.46	nM	Mus musculus
F	17.0	%	Mus musculus
T1/2	3.1	hr	Mus musculus
T1/2	0.5	hr	Mus musculus
T1/2	0.5	hr	Rattus norvegicus
T1/2	0.5	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage metalloelastase	IC50	=	1.4	nM	8.85	Inhibition of human recombinant MMP12	19725580
Unchecked	IC50	=	2.0	nM	8.7	Inhibition of sheep MMP12	19725580
Macrophage metalloelastase	IC50	=	2.0	nM	8.7	Inhibition of human MMP-12	22153340
Macrophage metalloelastase	IC50	=	27.0	nM	7.57	Inhibition of mouse MMP12	19725580
Neutrophil collagenase	IC50	=	37.0	nM	7.43	Inhibition of human MMP8	19725580
72 kDa type IV collagenase	IC50	=	66.0	nM	7.18	Inhibition of human MMP2	19725580
Macrophage metalloelastase	IC50	=	72.0	nM	7.14	Inhibition of rat MMP12	19725580
Collagenase 3	IC50	=	106.0	nM	6.97	Inhibition of human recombinant MMP13	19725580
Stromelysin-1	IC50	=	300.0	nM	6.52	Inhibition of human MMP3	19725580
Matrix metalloproteinase-9	IC50	=	318.0	nM	6.5	Inhibition of human MMP9	19725580
Matrix metalloproteinase-14	IC50	=	2250.0	nM	5.65	Inhibition of human MMP14	19725580
Interstitial collagenase	IC50	=	5460.0	nM	5.26	Inhibition of human MMP1	19725580
Matrilysin	IC50	=	7830.0	nM	5.11	Inhibition of human MMP7	19725580
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	18000.0	nM	4.75	Inhibition of human Aggrecanase 1	19725580
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	22600.0	nM	4.65	Inhibition of human Aggrecanase 2	19725580
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	40000.0	nM	4.4	Inhibition of human TACE	19725580

PubMed	DOI	Target Context	# Activities
19725580	10.1021/jm900809r	Mus musculus	9
19725580	10.1021/jm900809r	Macrophage metalloelastase	3
19725580	10.1021/jm900809r	Liver microsomes	2
22153340	10.1016/j.bmcl.2011.11.046	Unchecked	2
19725580	10.1021/jm900809r	Ovis aries	2
19725580	10.1021/jm900809r	Neutrophil collagenase	1
22153340	10.1016/j.bmcl.2011.11.046	Macrophage metalloelastase	1
19725580	10.1021/jm900809r	Unchecked	1
19725580	10.1021/jm900809r	Interstitial collagenase	1
19725580	10.1021/jm900809r	72 kDa type IV collagenase	1
19725580	10.1021/jm900809r	Stromelysin-1	1
19725580	10.1021/jm900809r	Matrilysin	1
19725580	10.1021/jm900809r	Matrix metalloproteinase-9	1
19725580	10.1021/jm900809r	Matrix metalloproteinase-14	1
19725580	10.1021/jm900809r	Disintegrin and metalloproteinase domain-containing protein 17	1
19725580	10.1021/jm900809r	A disintegrin and metalloproteinase with thrombospondin motifs 4	1
19725580	10.1021/jm900809r	A disintegrin and metalloproteinase with thrombospondin motifs 5	1
19725580	10.1021/jm900809r	Cytochrome P450 3A4	1
19725580	10.1021/jm900809r	Cytochrome P450 2D6	1
19725580	10.1021/jm900809r	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine