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Compound Detail

CHEMBL425316

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CCOP(=O)(c1ccc(Oc2ccc(N)cc2)cc1)N1Cc2ccccc2CC1C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425316
Phase Preclinical
Structure Type MOL
InChI Key BJNHISLNENZLDD-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
3.85
ALogP
6
HBA
3
HBD
114.1
PSA (Ų)
0.21
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 C24H26N3O5P
MW 467.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.12

Activity Summary

Ki 4 meas. best 10.0
IC50 1 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 Ki 10.0 10.0 0.1 1
Stromelysin-1
CHEMBL283
 Ki 9.3 9.3 0.5 1
Interstitial collagenase
CHEMBL332
 Ki 8.19 8.19 6.5 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 7.66 7.66 21.7 1
Disintegrin and metalloproteinase domain-containing protein 9
CHEMBL5982
 IC50 5.78 5.78 1670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 Ki = 0.1 nM 10.0 Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B). 11831904
Stromelysin-1 Ki = 0.5 nM 9.3 Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1). 11831904
Interstitial collagenase Ki = 6.5 nM 8.19 Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human c... 11831904
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 21.7 nM 7.66 Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE)... 11831904
Disintegrin and metalloproteinase domain-containing protein 9 IC50 = 1670.0 nM 5.78 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