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Compound Detail

CHEMBL173686

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CCOP(=O)(c1ccc(Oc2ccncc2)cc1)N1Cc2ccccc2CC1C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173686
Phase Preclinical
Structure Type MOL
InChI Key IBUXWZOBVVWCHD-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
3.66
ALogP
6
HBA
2
HBD
101.0
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 C23H24N3O5P
MW 453.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.27

Activity Summary

Ki 4 meas. best 9.22
IC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 Ki 9.22 9.22 0.6 1
Stromelysin-1
CHEMBL283
 Ki 8.31 8.31 4.8 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 7.86 7.86 13.8 1
Interstitial collagenase
CHEMBL332
 Ki 7.4 7.4 39.8 1
Disintegrin and metalloproteinase domain-containing protein 9
CHEMBL5982
 IC50 6.18 6.18 660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 Ki = 0.6 nM 9.22 Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B). 11831904
Stromelysin-1 Ki = 4.85 nM 8.31 Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1). 11831904
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 13.8 nM 7.86 Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE)... 11831904
Interstitial collagenase Ki = 39.8 nM 7.4 Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human c... 11831904
Disintegrin and metalloproteinase domain-containing protein 9 IC50 = 660.0 nM 6.18 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