Compound Detail

CHEMBL421932

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COc1ccc(S(=O)(=O)N2CCOCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL421932
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHLANTZRDCBWFM-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.5

MW (Da)

-0.22

ALogP

HBA

HBD

139.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Interstitial collagenase CHEMBL332	IC50	8.72	8.72	1.9	1
Collagenase 3 CHEMBL280	IC50	8.48	8.48	3.3	1
Stromelysin-1 CHEMBL283	IC50	7.35	7.35	45.0	1
Matrilysin CHEMBL4073	IC50	6.74	6.74	183.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interstitial collagenase	IC50	=	1.9	nM	8.72	In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprot...	10579818
Collagenase 3	IC50	=	3.3	nM	8.48	In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).	10579818
Stromelysin-1	IC50	=	45.0	nM	7.35	In vitro inhibitory activity against matrix metalloprotease-3.	10579818
Matrilysin	IC50	=	183.0	nM	6.74	In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).	10579818

PubMed	DOI	Target Context	# Activities
10579818	10.1021/jm990330y	Interstitial collagenase	1
10579818	10.1021/jm990330y	72 kDa type IV collagenase	1
10579818	10.1021/jm990330y	Stromelysin-1	1
10579818	10.1021/jm990330y	Matrilysin	1
10579818	10.1021/jm990330y	Collagenase 3	1

Data from ChEMBL 36 via Core Engine