Compound Detail

CHEMBL1939845

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CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1939845
Phase	Preclinical
Structure Type	MOL
InChI Key	JVBFGGAYMSJQBZ-GOSISDBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.4

MW (Da)

2.13

ALogP

HBA

HBD

95.0

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage metalloelastase CHEMBL4393	IC50	7.72	7.72	19.0	1
Collagenase 3 CHEMBL280	IC50	7.28	7.28	52.0	1
Neutrophil collagenase CHEMBL4588	IC50	7.17	7.17	67.0	1
72 kDa type IV collagenase CHEMBL333	IC50	6.62	6.62	240.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	6.18	6.18	660.0	1
Interstitial collagenase CHEMBL332	IC50	5.89	5.89	1300.0	1
Matrix metalloproteinase-16 CHEMBL2200	IC50	5.66	5.66	2200.0	1
Stromelysin-1 CHEMBL283	IC50	5.41	5.41	3900.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	5.41	5.41	3900.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage metalloelastase	IC50	=	19.0	nM	7.72	Inhibition of MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substr...	22017477
Collagenase 3	IC50	=	52.0	nM	7.28	Inhibition of MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substr...	22017477
Neutrophil collagenase	IC50	=	67.0	nM	7.17	Inhibition of human recombinant MMP8 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-...	22017477
72 kDa type IV collagenase	IC50	=	240.0	nM	6.62	Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-...	22017477
Matrix metalloproteinase-9	IC50	=	660.0	nM	6.18	Inhibition of human recombinant MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-...	22017477
Interstitial collagenase	IC50	=	1300.0	nM	5.89	Inhibition of MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substra...	22017477
Matrix metalloproteinase-16	IC50	=	2200.0	nM	5.66	Inhibition of human recombinant MMP16 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala...	22017477
Stromelysin-1	IC50	=	3900.0	nM	5.41	Inhibition of MMP3 using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as...	22017477
Matrix metalloproteinase-14	IC50	=	3900.0	nM	5.41	Inhibition of human recombinant MMP14 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala...	22017477
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	16000.0	nM	4.8	Inhibition of TACE using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substra...	22017477

PubMed	DOI	Target Context	# Activities
22017477	10.1021/jm200593b	Interstitial collagenase	1
22017477	10.1021/jm200593b	72 kDa type IV collagenase	1
22017477	10.1021/jm200593b	Stromelysin-1	1
22017477	10.1021/jm200593b	Matrilysin	1
22017477	10.1021/jm200593b	Neutrophil collagenase	1
22017477	10.1021/jm200593b	Matrix metalloproteinase-9	1
22017477	10.1021/jm200593b	Macrophage metalloelastase	1
22017477	10.1021/jm200593b	Collagenase 3	1
22017477	10.1021/jm200593b	Matrix metalloproteinase-14	1
22017477	10.1021/jm200593b	Matrix metalloproteinase-16	1
22017477	10.1021/jm200593b	Disintegrin and metalloproteinase domain-containing protein 17	1

Data from ChEMBL 36 via Core Engine