Compound Detail

CHEMBL4078433

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COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2cccc(C(=O)O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4078433
Phase	Preclinical
Structure Type	MOL
InChI Key	YBQPTPBTTDQLMD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.4

MW (Da)

1.09

ALogP

HBA

HBD

133.2

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	9.52	9.52	0.3	1
72 kDa type IV collagenase CHEMBL333	IC50	8.7	8.7	2.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	7.3	7.3	50.0	1
Meprin A subunit beta CHEMBL4105879	IC50	7.24	7.23	57.0	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	5.91	5.91	1240.0	1
Meprin A subunit alpha CHEMBL4105775	IC50	5.48	5.48	3290.0	2
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	4.93	4.93	11700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	IC50	=	0.3	nM	9.52	Inhibition of APMA-activated recombinant human MMP13 expressed in mouse NS0 cell...	28408220
72 kDa type IV collagenase	IC50	=	2.0	nM	8.7	Inhibition of APMA-activated recombinant human MMP2 expressed in CHO cells using...	28408220
Matrix metalloproteinase-9	IC50	=	50.0	nM	7.3	Inhibition of APMA-activated recombinant human MMP9 expressed in CHO cells using...	28408220
Meprin A subunit beta	IC50	=	57.0	nM	7.24	Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK...	29694039
Meprin A subunit beta	IC50	=	60.0	nM	7.22	Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK...	28408220
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	1240.0	nM	5.91	Inhibition of recombinant human C-terminal His6-tagged ADAM17 expressed in bacul...	28408220
Meprin A subunit alpha	IC50	=	3290.0	nM	5.48	Inhibition of recombinant human meprin alpha expressed in S2 insect cells using ...	28408220
Meprin A subunit alpha	IC50	=	3293.0	nM	5.48	Inhibition of recombinant human meprin alpha expressed in insect cells using Abz...	29694039
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	11700.0	nM	4.93	Inhibition of recombinant human C-terminal His10-tagged ADAM10 expressed in bacu...	28408220

PubMed	DOI	Target Context	# Activities
28408220	10.1016/j.bmcl.2017.04.012	Unchecked	2
29694039	10.1021/acs.jmedchem.8b00330	Cytochrome P450 2C9	1
29694039	10.1021/acs.jmedchem.8b00330	Meprin A subunit beta	1
29694039	10.1021/acs.jmedchem.8b00330	Meprin A subunit alpha	1
29694039	10.1021/acs.jmedchem.8b00330	Bone morphogenetic protein 1	1
29694039	10.1021/acs.jmedchem.8b00330	72 kDa type IV collagenase	1
29694039	10.1021/acs.jmedchem.8b00330	Matrix metalloproteinase-9	1
29694039	10.1021/acs.jmedchem.8b00330	Collagenase 3	1
29694039	10.1021/acs.jmedchem.8b00330	Disintegrin and metalloproteinase domain-containing protein 10	1
29694039	10.1021/acs.jmedchem.8b00330	Disintegrin and metalloproteinase domain-containing protein 17	1
29694039	10.1021/acs.jmedchem.8b00330	Cytochrome P450 3A4	1
28408220	10.1016/j.bmcl.2017.04.012	Meprin A subunit beta	1
29694039	10.1021/acs.jmedchem.8b00330	SH-SY5Y	1
29694039	10.1021/acs.jmedchem.8b00330	HepG2	1
28408220	10.1016/j.bmcl.2017.04.012	Disintegrin and metalloproteinase domain-containing protein 17	1
28408220	10.1016/j.bmcl.2017.04.012	Disintegrin and metalloproteinase domain-containing protein 10	1
28408220	10.1016/j.bmcl.2017.04.012	Collagenase 3	1
28408220	10.1016/j.bmcl.2017.04.012	Matrix metalloproteinase-9	1
28408220	10.1016/j.bmcl.2017.04.012	72 kDa type IV collagenase	1
28408220	10.1016/j.bmcl.2017.04.012	Meprin A subunit alpha	1

Data from ChEMBL 36 via Core Engine