Compound Detail

CHEMBL10806

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COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL10806
Phase	Preclinical
Structure Type	MOL
InChI Key	DPNFTGXQMOIHKK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.5

MW (Da)

1.82

ALogP

HBA

HBD

105.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	6.98	6.98	104.0	1
Collagenase 3 CHEMBL280	IC50	6.32	6.32	478.0	2
Stromelysin-1 CHEMBL283	IC50	4.97	4.97	10700.0	1
Interstitial collagenase CHEMBL332	IC50	4.86	4.86	13700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	104.0	nM	6.98	Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluores...	11297453
Collagenase 3	IC50	=	478.63	nM	6.32	Inhibitory activity against recombinant human matrix metalloprotease-13	12217355
Collagenase 3	IC50	=	478.0	nM	6.32	Inhibitory activity against human matrix metalloprotease-13 in quenched fluoresc...	11297453
Stromelysin-1	IC50	=	10700.0	nM	4.97	Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)	11297453
Interstitial collagenase	IC50	=	13700.0	nM	4.86	Inhibitory activity against human matrix metalloprotease-1 in quenched fluoresce...	11297453

PubMed	DOI	Target Context	# Activities
12217355	10.1016/s0960-894x(02)00559-0	Collagenase 3	1
11297453	10.1021/jm000477l	Interstitial collagenase	1
11297453	10.1021/jm000477l	72 kDa type IV collagenase	1
11297453	10.1021/jm000477l	Stromelysin-1	1
11297453	10.1021/jm000477l	Collagenase 3	1

Data from ChEMBL 36 via Core Engine