Compound Detail

CHEMBL1632642

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O=C(CN(C[C@H](O)CO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1632642
Phase	Preclinical
Structure Type	MOL
InChI Key	OEHVKBKRRIUTOR-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.4

MW (Da)

0.20

ALogP

HBA

HBD

127.2

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	Ki	7.75	7.75	18.0	1
Neutrophil collagenase CHEMBL4588	Ki	7.32	7.32	48.0	1
Macrophage metalloelastase CHEMBL4393	Ki	7.22	7.22	60.0	1
Interstitial collagenase CHEMBL332	Ki	6.13	6.13	742.0	1
Matrilysin CHEMBL4073	Ki	5.4	5.4	4000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	Ki	=	18.0	nM	7.75	Inhibition of MMP13 by fluorimetric assay	20965620
Neutrophil collagenase	Ki	=	48.0	nM	7.32	Inhibition of MMP8 by fluorimetric assay	20965620
Macrophage metalloelastase	Ki	=	60.0	nM	7.22	Inhibition of MMP12 by fluorimetric assay	20965620
Interstitial collagenase	Ki	=	742.0	nM	6.13	Inhibition of MMP1 by fluorimetric assay	20965620
Matrilysin	Ki	=	4000.0	nM	5.4	Inhibition of MMP7 by fluorimetric assay	20965620

PubMed	DOI	Target Context	# Activities
20965620	10.1016/j.ejmech.2010.09.057	Interstitial collagenase	1
20965620	10.1016/j.ejmech.2010.09.057	Matrilysin	1
20965620	10.1016/j.ejmech.2010.09.057	Neutrophil collagenase	1
20965620	10.1016/j.ejmech.2010.09.057	Macrophage metalloelastase	1
20965620	10.1016/j.ejmech.2010.09.057	Collagenase 3	1
20965620	10.1016/j.ejmech.2010.09.057	No relevant target	1

Data from ChEMBL 36 via Core Engine