Compound Detail

CHEMBL2114138

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CC1(C)OC[C@@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2114138
Phase	Preclinical
Structure Type	MOL
InChI Key	IVPPTWCRAFCOFJ-MOPGFXCFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

505.5

MW (Da)

3.52

ALogP

HBA

HBD

111.6

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	IC50	8.64	7.48	2.3	2
72 kDa type IV collagenase CHEMBL333	IC50	8.2	7.39	6.3	2
Interstitial collagenase CHEMBL332	IC50	4.3	4.3	50000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	IC50	=	2.3	nM	8.64	In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu...	11754593
72 kDa type IV collagenase	IC50	=	6.3	nM	8.2	In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu...	11754593
72 kDa type IV collagenase	IC50	=	260.0	nM	6.58	In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu...	11754593
Matrix metalloproteinase-9	IC50	=	480.0	nM	6.32	In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu...	11754593
Interstitial collagenase	IC50	=	50000.0	nM	4.3	In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a f...	11754593
Interstitial collagenase	IC50	=	50000.0	nM	4.3	In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a f...	11754593

PubMed	DOI	Target Context	# Activities
11754593	10.1021/jm0103920	Interstitial collagenase	2
11754593	10.1021/jm0103920	72 kDa type IV collagenase	2
11754593	10.1021/jm0103920	Matrix metalloproteinase-9	2

Data from ChEMBL 36 via Core Engine