Compound Detail

CHEMBL140575

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COc1ccc(S(=O)(=O)N2CCCCC2C(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL140575
Phase	Preclinical
Structure Type	MOL
InChI Key	WFVYENBQHIIIQE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

314.4

MW (Da)

0.74

ALogP

HBA

HBD

95.9

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	9.3	9.3	0.5	1
Stromelysin-1 CHEMBL283	IC50	7.85	7.85	14.0	1
Interstitial collagenase CHEMBL332	IC50	7.64	7.64	23.0	1
Matrilysin CHEMBL4073	IC50	6.5	6.5	313.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.17	6.17	670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	IC50	=	0.5	nM	9.3	In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).	10579818
Stromelysin-1	IC50	=	14.0	nM	7.85	In vitro inhibitory activity against matrix metalloprotease-3.	10579818
Interstitial collagenase	IC50	=	23.0	nM	7.64	In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprot...	10579818
Matrilysin	IC50	=	313.0	nM	6.5	In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).	10579818
Receptor tyrosine-protein kinase erbB-2	IC50	=	670.0	nM	6.17	Inhibition of Her2 sheddase activity in BT474 cell line	17256836

PubMed	DOI	Target Context	# Activities
10579818	10.1021/jm990330y	Interstitial collagenase	1
10579818	10.1021/jm990330y	Stromelysin-1	1
10579818	10.1021/jm990330y	Matrilysin	1
10579818	10.1021/jm990330y	Collagenase 3	1
17256836	10.1021/jm061344o	Receptor tyrosine-protein kinase erbB-2	1

Data from ChEMBL 36 via Core Engine