Compound Detail

CHEMBL2337691

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O=C(CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2337691
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVJILQAAQQNBOP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

336.4

MW (Da)

1.05

ALogP

HBA

HBD

104.7

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H16N2O5S
MW	336.37
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-1.17

Activity Summary

IC50 11 meas. best 8.42

Ki 1 meas. best 4.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	8.42	8.42	3.8	2
Collagenase 3 CHEMBL280	IC50	7.72	7.72	19.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	7.02	7.02	96.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	6.51	6.51	310.0	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	6.23	6.23	590.0	1
A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285	IC50	6.21	6.21	620.0	1
A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318	IC50	5.46	5.46	3500.0	1
A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285	Ki	4.68	4.68	21000.0	1
Interstitial collagenase CHEMBL332	IC50	4.57	4.57	27000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	3.8	nM	8.42	Inhibition of human recombinant MMP2 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala...	23376997
72 kDa type IV collagenase	IC50	=	3.8	nM	8.42	Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala...	24044434
Collagenase 3	IC50	=	19.0	nM	7.72	Inhibition of human recombinant MMP13 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Al...	23376997
Matrix metalloproteinase-9	IC50	=	96.0	nM	7.02	Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala...	24044434
Matrix metalloproteinase-14	IC50	=	310.0	nM	6.51	Inhibition of human recombinant MMP14 catalytic domain using Mca-Lys-Pro- Leu-Gl...	23376997
Matrix metalloproteinase-14	IC50	=	310.0	nM	6.51	Inhibition of recombinant human MMP-14 catalytic domain using Mca-Lys-Pro-Leu-Gl...	24044434
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	590.0	nM	6.23	Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A...	24044434
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	620.0	nM	6.21	Inhibition of human recombinant ADAMTS5 expressed in HEK293 cells using Abz-TESE...	23376997
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	3500.0	nM	5.46	Inhibition of human recombinant ADAMTS4 expressed in HEk293 cells using FAM-AEwL...	23376997
A disintegrin and metalloproteinase with thrombospondin motifs 5	Ki	=	21000.0	nM	4.68	Inhibition of human recombinant ADAMTS5 using bovine nasal cartilage aggrecan as...	23376997
Interstitial collagenase	IC50	=	27000.0	nM	4.57	Inhibition of human recombinant MMP1 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala...	23376997
Interstitial collagenase	IC50	=	27000.0	nM	4.57	Inhibition of recombinant human MMP-1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala...	24044434

Literature References

PubMed	DOI	Target Context	# Activities
23376997	10.1016/j.ejmech.2012.12.058	A disintegrin and metalloproteinase with thrombospondin motifs 5	4
23376997	10.1016/j.ejmech.2012.12.058	Matrix metalloproteinase-14	1
23376997	10.1016/j.ejmech.2012.12.058	Collagenase 3	1
23376997	10.1016/j.ejmech.2012.12.058	72 kDa type IV collagenase	1
23376997	10.1016/j.ejmech.2012.12.058	Interstitial collagenase	1
23376997	10.1016/j.ejmech.2012.12.058	A disintegrin and metalloproteinase with thrombospondin motifs 4	1
24044434	10.1021/jm4011753	Matrix metalloproteinase-9	1
24044434	10.1021/jm4011753	Matrix metalloproteinase-14	1
24044434	10.1021/jm4011753	72 kDa type IV collagenase	1
24044434	10.1021/jm4011753	Interstitial collagenase	1
24044434	10.1021/jm4011753	Disintegrin and metalloproteinase domain-containing protein 17	1

Data from ChEMBL 36 via Core Engine