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Compound Detail

CHEMBL173235

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CCOP(=O)(c1ccc(OC)cc1)N1CCN(C(=O)OCc2ccccc2)CC1C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173235
Phase Preclinical
Structure Type MOL
InChI Key LXKHXLQQHKRMFP-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
2.38
ALogP
7
HBA
2
HBD
117.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N3O7P
MW 477.45
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.48

Activity Summary

Ki 4 meas. best 8.28
IC50 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 Ki 8.28 8.28 5.2 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 8.1 8.1 8.0 1
Stromelysin-1
CHEMBL283
 Ki 7.83 7.83 14.9 1
Interstitial collagenase
CHEMBL332
 Ki 7.7 7.7 20.1 1
Disintegrin and metalloproteinase domain-containing protein 9
CHEMBL5982
 IC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 Ki = 5.2 nM 8.28 Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B). 11831904
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 7.99 nM 8.1 Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE)... 11831904
Stromelysin-1 Ki = 14.9 nM 7.83 Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1). 11831904
Interstitial collagenase Ki = 20.1 nM 7.7 Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human c... 11831904
Disintegrin and metalloproteinase domain-containing protein 9 IC50 = 430.0 nM 6.37 Inhibition of the heparin binding epidermal growth factor (HB-EGF) release from ... 11831904

Literature References

PubMed DOI Target Context # Activities
11831904 10.1021/jm0103211 Interstitial collagenase 1
11831904 10.1021/jm0103211 Stromelysin-1 1
11831904 10.1021/jm0103211 Matrix metalloproteinase-9 1
11831904 10.1021/jm0103211 Disintegrin and metalloproteinase domain-containing protein 17 1
11831904 10.1021/jm0103211 Disintegrin and metalloproteinase domain-containing protein 9 1

Data from ChEMBL 36 via Core Engine