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Compound Detail

CHEMBL2385489

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O=C(NO)[C@@H]1CCCN1S(=O)(=O)CCc1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2385489
Phase Preclinical
Structure Type MOL
InChI Key XYXRFODFDUOQKS-NSHDSACASA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
0.26
ALogP
6
HBA
2
HBD
105.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N2O6S
MW 342.37
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.94

Activity Summary

Ki 5 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 Ki 8.3 8.3 5.0 1
Collagenase 3
CHEMBL280
 Ki 8.0 8.0 10.0 1
Neutrophil collagenase
CHEMBL4588
 Ki 7.89 7.89 13.0 1
Matrilysin
CHEMBL4073
 Ki 5.22 5.22 6000.0 1
Interstitial collagenase
CHEMBL332
 Ki 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase Ki = 5.0 nM 8.3 Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH... 24900710
Collagenase 3 Ki = 10.0 nM 8.0 Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH... 24900710
Neutrophil collagenase Ki = 13.0 nM 7.89 Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2... 24900710
Matrilysin Ki = 6000.0 nM 5.22 Inhibition of MMP7 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2... 24900710
Interstitial collagenase Ki = 7000.0 nM 5.16 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