Compound Detail

CHEMBL358539

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COc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL358539
Phase	Preclinical
Structure Type	MOL
InChI Key	OVUDWXYTKUKYAX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.5

MW (Da)

3.07

ALogP

HBA

HBD

105.2

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-15 CHEMBL2963	IC50	8.4	8.4	4.0	1
72 kDa type IV collagenase CHEMBL333	IC50	7.8	7.8	16.0	1
Matrix metalloproteinase-16 CHEMBL2200	IC50	7.66	7.66	22.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	7.52	7.52	30.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	7.47	7.47	34.0	1
Macrophage metalloelastase CHEMBL4393	IC50	7.24	7.24	57.0	1
Interstitial collagenase CHEMBL332	IC50	7.06	7.06	88.0	1
Matrix metalloproteinase-26 CHEMBL4707	IC50	6.13	6.13	744.0	1
Matrilysin CHEMBL4073	IC50	5.62	5.62	2398.8	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-15	IC50	=	4.0	nM	8.4	Inhibition of matrix metalloprotease-15 (MMP-15)	14684295
72 kDa type IV collagenase	IC50	=	16.0	nM	7.8	Inhibition of matrix metalloprotease-2 (MMP-2)	14684295
Matrix metalloproteinase-16	IC50	=	22.0	nM	7.66	Inhibition of matrix metalloprotease-16 (MMP-16)	14684295
Matrix metalloproteinase-9	IC50	=	30.0	nM	7.52	Inhibition of matrix metalloprotease-9 (MMP-9)	14684295
Matrix metalloproteinase-14	IC50	=	34.0	nM	7.47	Inhibition of matrix metalloprotease-14 (MMP-14)	14684295
Macrophage metalloelastase	IC50	=	57.0	nM	7.24	Inhibition of matrix metalloprotease-12 (MMP-12)	14684295
Interstitial collagenase	IC50	=	88.0	nM	7.06	Inhibition of matrix metalloprotease-1 (MMP-1)	14684295
Matrix metalloproteinase-26	IC50	=	744.0	nM	6.13	Inhibition of matrix metalloprotease-26 (MMP-26)	14684295
Matrilysin	IC50	=	2424.0	nM	5.62	Inhibition of matrix metalloprotease-7 (MMP-7)	14684295
Matrilysin	IC50	=	2398.83	nM	5.62	Inhibition of MMP7	17275314

PubMed	DOI	Target Context	# Activities
14684295	10.1016/j.bmcl.2003.10.026	Interstitial collagenase	1
14684295	10.1016/j.bmcl.2003.10.026	72 kDa type IV collagenase	1
14684295	10.1016/j.bmcl.2003.10.026	Matrilysin	1
14684295	10.1016/j.bmcl.2003.10.026	Matrix metalloproteinase-9	1
14684295	10.1016/j.bmcl.2003.10.026	Macrophage metalloelastase	1
14684295	10.1016/j.bmcl.2003.10.026	Matrix metalloproteinase-14	1
14684295	10.1016/j.bmcl.2003.10.026	Matrix metalloproteinase-15	1
14684295	10.1016/j.bmcl.2003.10.026	Matrix metalloproteinase-16	1
14684295	10.1016/j.bmcl.2003.10.026	Matrix metalloproteinase-26	1
17275314	10.1016/j.bmc.2007.01.011	Matrilysin	1

Data from ChEMBL 36 via Core Engine