Compound Detail

CHEMBL398331

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CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(Cl)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL398331
Phase	Preclinical
Structure Type	MOL
InChI Key	JZEPJLQIDIDDKA-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.8

MW (Da)

1.76

ALogP

HBA

HBD

116.2

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	IC50	8.33	8.33	4.7	2
72 kDa type IV collagenase CHEMBL333	IC50	7.46	7.46	35.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	IC50	=	4.7	nM	8.33	Inhibition of MMP9	18083558
Matrix metalloproteinase-9	IC50	=	4.7	nM	8.33	Inhibition of catalytic domain MMP9	18086526
72 kDa type IV collagenase	IC50	=	35.0	nM	7.46	Inhibition of MMP2	18083558
72 kDa type IV collagenase	IC50	=	35.0	nM	7.46	Inhibition of full length MMP2	18086526

PubMed	DOI	Target Context	# Activities
18083558	10.1016/j.bmcl.2007.11.129	72 kDa type IV collagenase	1
18083558	10.1016/j.bmcl.2007.11.129	Matrix metalloproteinase-9	1
18083558	10.1016/j.bmcl.2007.11.129	Unchecked	1
18083558	10.1016/j.bmcl.2007.11.129	Interstitial collagenase	1
18086526	10.1016/j.bmcl.2007.11.119	Interstitial collagenase	1
18086526	10.1016/j.bmcl.2007.11.119	72 kDa type IV collagenase	1
18086526	10.1016/j.bmcl.2007.11.119	Matrix metalloproteinase-9	1
18086526	10.1016/j.bmcl.2007.11.119	Unchecked	1

Data from ChEMBL 36 via Core Engine