Compound Detail

CHEMBL238081

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CC#CCNc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL238081
Phase	Preclinical
Structure Type	MOL
InChI Key	YLRFPZVTHHHQAF-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.5

MW (Da)

1.51

ALogP

HBA

HBD

98.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	8.64	7.05	2.3	2
Collagenase 3 CHEMBL280	IC50	7.52	7.52	30.0	1
72 kDa type IV collagenase CHEMBL333	IC50	7.25	7.25	56.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	2.3	nM	8.64	Inhibition of human TACE expressed in CHO cells by FRET assay	17606376
Collagenase 3	IC50	=	30.0	nM	7.52	Inhibition of human recombinant MMP13	17606376
72 kDa type IV collagenase	IC50	=	56.0	nM	7.25	Inhibition of human recombinant MMP2	17606376
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	3500.0	nM	5.46	Inhibition of human TACE in human whole blood	17606376

PubMed	DOI	Target Context	# Activities
17606376	10.1016/j.bmc.2007.06.031	Disintegrin and metalloproteinase domain-containing protein 17	2
17606376	10.1016/j.bmc.2007.06.031	72 kDa type IV collagenase	1
17606376	10.1016/j.bmc.2007.06.031	Collagenase 3	1

Data from ChEMBL 36 via Core Engine