Compound Detail

CHEMBL72511

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CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@H](CO)C(=O)NO)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL72511
Phase	Preclinical
Structure Type	MOL
InChI Key	IOLRUMINDIUCLJ-RRFJBIMHSA-N

TNF-484

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.5

MW (Da)

0.17

ALogP

HBA

HBD

137.0

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 9.3

IC50 3 meas. best 7.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	Ki	9.3	9.3	0.5	1
72 kDa type IV collagenase CHEMBL333	Ki	9.3	9.3	0.5	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	Ki	9.22	9.22	0.6	2
Stromelysin-1 CHEMBL283	Ki	9.05	9.05	0.9	2
Interstitial collagenase CHEMBL332	Ki	9.0	8.98	1.0	2
Tumor necrosis factor CHEMBL1825	IC50	7.32	7.32	48.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	7.32	7.285	48.0	2

Parameter	Value	Units	Species
CL	10.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	42.7	nM	Rattus norvegicus
F	3.2	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	Ki	=	0.5	nM	9.3	Inhibitory potency against Matrix metalloprotease-2 (MMP-2)	12014967
Collagenase 3	Ki	=	0.5	nM	9.3	Binding affinity to recombinant MMP13	16516469
Disintegrin and metalloproteinase domain-containing protein 17	Ki	=	0.6	nM	9.22	Inhibitory potency against Tumor necrosis factor alpha converting enzyme (TACE)	12014967
Disintegrin and metalloproteinase domain-containing protein 17	Ki	=	0.6	nM	9.22	Binding affinity to recombinant TACE	16516469
Stromelysin-1	Ki	=	0.9	nM	9.05	Inhibitory potency against Matrix metalloprotease-3 (MMP-3)	12014967
Stromelysin-1	Ki	=	0.9	nM	9.05	Binding affinity to recombinant MMP3	16516469
Interstitial collagenase	Ki	=	1.0	nM	9.0	Binding affinity to recombinant MMP1	16516469
Interstitial collagenase	Ki	=	1.1	nM	8.96	Inhibitory potency against Matrix metalloprotease-1 (MMP-1)	12014967
Tumor necrosis factor	IC50	=	48.0	nM	7.32	Inhibitory activity against tumor necrosis factor alpha (TNF-alpha) production i...	12014967
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	48.0	nM	7.32	Inhibition of LPS/interferon gamma-stimulated TNFalpha release from HPBMC	16516469
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	56.0	nM	7.25	Inhibition of TACE in human PBMC	19095454

PubMed	DOI	Target Context	# Activities
16516469	10.1016/j.bmcl.2006.02.042	Rattus norvegicus	4
16516469	10.1016/j.bmcl.2006.02.042	Disintegrin and metalloproteinase domain-containing protein 17	3
12014967	10.1021/jm0110993	Disintegrin and metalloproteinase domain-containing protein 17	1
12014967	10.1021/jm0110993	Tumor necrosis factor	1
12014967	10.1021/jm0110993	Interstitial collagenase	1
12014967	10.1021/jm0110993	72 kDa type IV collagenase	1
12014967	10.1021/jm0110993	Stromelysin-1	1
16516469	10.1016/j.bmcl.2006.02.042	Interstitial collagenase	1
16516469	10.1016/j.bmcl.2006.02.042	Stromelysin-1	1
16516469	10.1016/j.bmcl.2006.02.042	Collagenase 3	1
19095454	10.1016/j.bmc.2008.11.067	Disintegrin and metalloproteinase domain-containing protein 17	1

Data from ChEMBL 36 via Core Engine