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Compound Detail

CHEMBL355797

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CCOP(=O)(c1ccc(Oc2ccccc2)cc1)N1Cc2ccccc2CC1C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL355797
Phase Preclinical
Structure Type MOL
InChI Key QSFJZGINKPYVRC-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
4.27
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N2O5P
MW 452.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.17

Activity Summary

Ki 4 meas. best 10.1
IC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 Ki 10.1 10.1 0.1 1
Stromelysin-1
CHEMBL283
 Ki 9.28 9.28 0.5 1
Interstitial collagenase
CHEMBL332
 Ki 8.74 8.74 1.8 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 8.1 8.1 7.9 1
Disintegrin and metalloproteinase domain-containing protein 9
CHEMBL5982
 IC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 Ki = 0.08 nM 10.1 Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B). 11831904
Stromelysin-1 Ki = 0.53 nM 9.28 Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1). 11831904
Interstitial collagenase Ki = 1.81 nM 8.74 Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human c... 11831904
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 7.89 nM 8.1 Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE)... 11831904
Disintegrin and metalloproteinase domain-containing protein 9 IC50 = 260.0 nM 6.58 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