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Compound Detail

CHEMBL2385488

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O=C(CNS(=O)(=O)CCc1ccc2c(c1)OCO2)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2385488
Phase Preclinical
Structure Type MOL
InChI Key AQWIHDVVCANJLS-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
-0.62
ALogP
6
HBA
3
HBD
114.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14N2O6S
MW 302.31
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.78

Activity Summary

Ki 5 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 Ki 7.82 7.82 15.0 1
Neutrophil collagenase
CHEMBL4588
 Ki 7.7 7.7 20.0 1
Collagenase 3
CHEMBL280
 Ki 7.46 7.46 35.0 1
Matrilysin
CHEMBL4073
 Ki 4.73 4.73 18500.0 1
Interstitial collagenase
CHEMBL332
 Ki 4.71 4.71 19700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase Ki = 15.0 nM 7.82 Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH... 24900710
Neutrophil collagenase Ki = 20.0 nM 7.7 Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2... 24900710
Collagenase 3 Ki = 35.0 nM 7.46 Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH... 24900710
Matrilysin Ki = 18500.0 nM 4.73 Inhibition of MMP7 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2... 24900710
Interstitial collagenase Ki = 19700.0 nM 4.71 Inhibition of MMP1 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2... 24900710

Literature References

PubMed DOI Target Context # Activities
24900710 10.1021/ml300446a Matrilysin 1
24900710 10.1021/ml300446a Interstitial collagenase 1
24900710 10.1021/ml300446a Collagenase 3 1
24900710 10.1021/ml300446a Macrophage metalloelastase 1
24900710 10.1021/ml300446a Neutrophil collagenase 1

Data from ChEMBL 36 via Core Engine