Compound Detail

CHEMBL337594

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COCOC1CSC(C)(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL337594
Phase	Preclinical
Structure Type	MOL
InChI Key	XXOLBMKULOJKQR-WUJWULDRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.5

MW (Da)

1.07

ALogP

HBA

HBD

114.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Stromelysin-1 CHEMBL283	IC50	9.0	9.0	1.0	1
Interstitial collagenase CHEMBL332	IC50	9.0	9.0	1.0	1
Collagenase 3 CHEMBL280	IC50	8.85	8.85	1.4	1
72 kDa type IV collagenase CHEMBL333	IC50	8.74	8.74	1.8	1
Matrilysin CHEMBL4073	IC50	7.42	7.42	38.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interstitial collagenase	IC50	=	1.0	nM	9.0	In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprot...	10579818
Stromelysin-1	IC50	=	1.0	nM	9.0	In vitro inhibitory activity against matrix metalloprotease-3.	10579818
Collagenase 3	IC50	=	1.4	nM	8.85	In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).	10579818
72 kDa type IV collagenase	IC50	=	1.8	nM	8.74	In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).	10579818
Matrilysin	IC50	=	38.0	nM	7.42	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