Compound Detail

CHEMBL507420

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NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL507420
Phase	Preclinical
Structure Type	MOL
InChI Key	PTUCPHGSAFOJAU-MGONOCMRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

818.0

MW (Da)

4.36

ALogP

HBA

HBD

239.2

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 14 meas. best 9.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage metalloelastase CHEMBL4393	Ki	9.72	9.6433	0.2	3
Stromelysin-1 CHEMBL283	Ki	7.4	7.4	40.0	1
Collagenase 3 CHEMBL280	Ki	7.31	7.085	49.0	2
Matrix metalloproteinase-14 CHEMBL3869	Ki	6.85	6.85	140.0	1
Stromelysin-2 CHEMBL4270	Ki	6.83	6.83	149.0	1
72 kDa type IV collagenase CHEMBL333	Ki	6.72	6.72	192.0	1
Neutrophil collagenase CHEMBL4588	Ki	6.57	6.57	271.0	1
Matrilysin CHEMBL4073	Ki	6.2	6.2	626.0	1
Matrix metalloproteinase-9 CHEMBL321	Ki	5.9	5.9	1265.0	1
Stromelysin-3 CHEMBL2867	Ki	4.74	4.74	18400.0	1
Interstitial collagenase CHEMBL332	Ki	4.17	4.17	67000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage metalloelastase	Ki	=	0.19	nM	9.72	Inhibition of MMP12	18790648
Macrophage metalloelastase	Ki	=	0.24	nM	9.62	Inhibition of human MMP12 catalytic domain (98 to 266) at pH 6.8 by isothermal t...	23343195
Macrophage metalloelastase	Ki	=	0.26	nM	9.59	Binding affinity to human MMP12 catalytic domain (98 to 266) by isothermal titra...	23343195
Stromelysin-1	Ki	=	40.0	nM	7.4	Inhibition of MMP3	18790648
Collagenase 3	Ki	=	49.0	nM	7.31	Inhibition of MMP13	18790648
Collagenase 3	Ki	=	139.0	nM	6.86	Inhibition of human MMP13 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg...	27996256
Matrix metalloproteinase-14	Ki	=	140.0	nM	6.85	Inhibition of MMP14	18790648
Stromelysin-2	Ki	=	149.0	nM	6.83	Inhibition of human MMP10 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg...	27996256
72 kDa type IV collagenase	Ki	=	192.0	nM	6.72	Inhibition of MMP2	18790648
Neutrophil collagenase	Ki	=	271.0	nM	6.57	Inhibition of MMP8	18790648
Matrilysin	Ki	=	626.0	nM	6.2	Inhibition of MMP7	18790648
Matrix metalloproteinase-9	Ki	=	1265.0	nM	5.9	Inhibition of MMP9	18790648
Stromelysin-3	Ki	=	18400.0	nM	4.74	Inhibition of MMP11	18790648
Interstitial collagenase	Ki	=	67000.0	nM	4.17	Inhibition of MMP1	18790648

PubMed	DOI	Target Context	# Activities
23343195	10.1021/jm301574d	Macrophage metalloelastase	3
18790648	10.1016/j.bmc.2008.08.058	Neutrophil collagenase	1
27996256	10.1021/acs.jmedchem.6b01420	Collagenase 3	1
27996256	10.1021/acs.jmedchem.6b01420	Stromelysin-2	1
27996256	10.1021/acs.jmedchem.6b01420	Macrophage metalloelastase	1
23343195	10.1021/jm301574d	Stromelysin-1	1
23343195	10.1021/jm301574d	Stromelysin-2	1
18790648	10.1016/j.bmc.2008.08.058	Interstitial collagenase	1
18790648	10.1016/j.bmc.2008.08.058	72 kDa type IV collagenase	1
18790648	10.1016/j.bmc.2008.08.058	Stromelysin-1	1
18790648	10.1016/j.bmc.2008.08.058	Neprilysin	1
18790648	10.1016/j.bmc.2008.08.058	Collagenase 3	1
18790648	10.1016/j.bmc.2008.08.058	Matrilysin	1
18790648	10.1016/j.bmc.2008.08.058	Matrix metalloproteinase-9	1
18790648	10.1016/j.bmc.2008.08.058	Matrix metalloproteinase-14	1
18790648	10.1016/j.bmc.2008.08.058	Disintegrin and metalloproteinase domain-containing protein 17	1
18790648	10.1016/j.bmc.2008.08.058	Stromelysin-3	1
18790648	10.1016/j.bmc.2008.08.058	Macrophage metalloelastase	1
18790648	10.1016/j.bmc.2008.08.058	Angiotensin-converting enzyme	1

Data from ChEMBL 36 via Core Engine