Compound Detail

CHEMBL1935291

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CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nccs3)cc12)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1935291
Phase	Preclinical
Structure Type	MOL
InChI Key	MUMVNZHARHFSLP-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

430.5

MW (Da)

4.10

ALogP

HBA

HBD

109.5

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage metalloelastase CHEMBL4393	IC50	9.0	9.0	1.0	1
Unchecked CHEMBL612545	IC50	8.27	7.44	5.4	2
Macrophage metalloelastase CHEMBL1932899	IC50	7.24	7.24	57.0	1
Matrix metalloproteinase-12 CHEMBL1932900	IC50	7.16	7.16	70.0	1
Macrophage metalloelastase CHEMBL2594	IC50	7.07	7.07	85.0	1
Neutrophil collagenase CHEMBL4588	IC50	6.81	6.81	154.0	1
72 kDa type IV collagenase CHEMBL333	IC50	6.3	6.3	501.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	5.71	5.71	1970.0	1
Collagenase 3 CHEMBL280	IC50	5.7	5.7	1980.0	1
Stromelysin-1 CHEMBL283	IC50	5.6	5.6	2530.0	1
Matrilysin CHEMBL4073	IC50	4.24	4.24	57700.0	1

Parameter	Value	Units	Species
AUC	20317.0	ng.hr.mL-1	Mus musculus
CL	5.0	mL.min-1.kg-1	Mus musculus
Cmax	12891.69	nM	Mus musculus
F	63.0	%	Mus musculus
T1/2	2.9	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage metalloelastase	IC50	=	1.0	nM	9.0	Inhibition of human MMP-12	22153340
Unchecked	IC50	=	5.4	nM	8.27	Inhibition of sheep MMP-12	22153340
Macrophage metalloelastase	IC50	=	57.0	nM	7.24	Inhibition of rabbit MMP-12	22153340
Matrix metalloproteinase-12	IC50	=	70.0	nM	7.16	Inhibition of dog MMP-12	22153340
Macrophage metalloelastase	IC50	=	85.0	nM	7.07	Inhibition of mouse MMP-12	22153340
Neutrophil collagenase	IC50	=	154.0	nM	6.81	Inhibition of human MMP-8	22153340
Unchecked	IC50	=	244.0	nM	6.61	Inhibition of monkey MMP-12	22153340
72 kDa type IV collagenase	IC50	=	501.0	nM	6.3	Inhibition of human MMP-2	22153340
Matrix metalloproteinase-9	IC50	=	1970.0	nM	5.71	Inhibition of human MMP-9	22153340
Collagenase 3	IC50	=	1980.0	nM	5.7	Inhibition of human MMP-13	22153340
Stromelysin-1	IC50	=	2530.0	nM	5.6	Inhibition of human MMP-3	22153340
Matrilysin	IC50	=	57700.0	nM	4.24	Inhibition of human MMP-7	22153340

PubMed	DOI	Target Context	# Activities
22153340	10.1016/j.bmcl.2011.11.046	Mus musculus	12
22153340	10.1016/j.bmcl.2011.11.046	Unchecked	4
22153340	10.1016/j.bmcl.2011.11.046	Macrophage metalloelastase	3
22153340	10.1016/j.bmcl.2011.11.046	72 kDa type IV collagenase	1
22153340	10.1016/j.bmcl.2011.11.046	Stromelysin-1	1
22153340	10.1016/j.bmcl.2011.11.046	Matrilysin	1
22153340	10.1016/j.bmcl.2011.11.046	Neutrophil collagenase	1
22153340	10.1016/j.bmcl.2011.11.046	Matrix metalloproteinase-9	1
22153340	10.1016/j.bmcl.2011.11.046	Collagenase 3	1
22153340	10.1016/j.bmcl.2011.11.046	No relevant target	1
22153340	10.1016/j.bmcl.2011.11.046	Salmonella typhimurium	1
22153340	10.1016/j.bmcl.2011.11.046	Voltage-gated inwardly rectifying potassium channel KCNH2	1
22153340	10.1016/j.bmcl.2011.11.046	Matrix metalloproteinase-12	1

Data from ChEMBL 36 via Core Engine