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Compound Detail

CHEMBL172415

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CCOP(=O)(c1cccc(F)c1)N1Cc2ccccc2CC1C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL172415
Phase Preclinical
Structure Type MOL
InChI Key KADFIIKJGHEHDF-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

378.3
MW (Da)
2.61
ALogP
4
HBA
2
HBD
78.9
PSA (Ų)
0.48
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 C18H20FN2O4P
MW 378.34
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.48

Activity Summary

Ki 4 meas. best 7.64
IC50 1 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 7.64 7.64 22.8 1
Interstitial collagenase
CHEMBL332
 Ki 7.57 7.57 27.1 1
Stromelysin-1
CHEMBL283
 Ki 7.29 7.29 51.4 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 7.1 7.1 80.1 1
Disintegrin and metalloproteinase domain-containing protein 9
CHEMBL5982
 IC50 6.08 6.08 830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 22.8 nM 7.64 Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE)... 11831904
Interstitial collagenase Ki = 27.1 nM 7.57 Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human c... 11831904
Stromelysin-1 Ki = 51.4 nM 7.29 Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1). 11831904
Matrix metalloproteinase-9 Ki = 80.1 nM 7.1 Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B). 11831904
Disintegrin and metalloproteinase domain-containing protein 9 IC50 = 830.0 nM 6.08 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