Compound Detail

CHEMBL125598

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COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2C(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL125598
Phase	Preclinical
Structure Type	MOL
InChI Key	KXZZWRQJKQVMKR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.6

MW (Da)

2.38

ALogP

HBA

HBD

116.2

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	9.05	9.05	0.9	2
Matrix metalloproteinase-9 CHEMBL321	IC50	9.05	9.05	0.9	1
Stromelysin-1 CHEMBL283	IC50	7.64	7.64	23.0	2
Interstitial collagenase CHEMBL332	IC50	7.37	7.37	43.0	1
Matrilysin CHEMBL4073	IC50	6.03	6.03	931.0	1
Plasmodium falciparum CHEMBL364	IC50	5.3	5.3	5000.0	1
Falcilysin CHEMBL4295876	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	IC50	=	0.9	nM	9.05	In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)	10669564
Collagenase 3	IC50	=	0.9	nM	9.05	In vitro inhibitory activity against matrix metalloprotease-13 (MMP-13)	10669564
Collagenase 3	IC50	=	0.8913	nM	9.05	Inhibition of MMP13	17275314
Stromelysin-1	IC50	=	23.0	nM	7.64	Binding affinity towards matrix metalloprotease-3	11689071
Stromelysin-1	IC50	=	23.0	nM	7.64	In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)	10669564
Interstitial collagenase	IC50	=	43.0	nM	7.37	In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)	10669564
Matrilysin	IC50	=	931.0	nM	6.03	In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)	10669564
Plasmodium falciparum	IC50	=	5000.0	nM	5.3	Parasiticidal activity against ring stage Plasmodium falciparum 3D7 infected in ...	29691139
Falcilysin	IC50	=	10000.0	nM	5.0	Inhibition of Plasmodium falciparum 3D7 FLN (55 to 1193 residues) expressed in E...	29691139

PubMed	DOI	Target Context	# Activities
11689071	10.1021/jm010236t	Stromelysin-1	1
10669564	10.1021/jm990366q	Interstitial collagenase	1
10669564	10.1021/jm990366q	Stromelysin-1	1
10669564	10.1021/jm990366q	Matrilysin	1
10669564	10.1021/jm990366q	Matrix metalloproteinase-9	1
10669564	10.1021/jm990366q	Collagenase 3	1
17275314	10.1016/j.bmc.2007.01.011	Collagenase 3	1
29691139	10.1016/j.bmcl.2018.04.010	Falcilysin	1
29691139	10.1016/j.bmcl.2018.04.010	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine