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Compound Detail

CHEMBL172249

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CCOP(=O)(c1ccc(OC)cc1)N1Cc2[nH]c3ccccc3c2CC1C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL172249
Phase Preclinical
Structure Type MOL
InChI Key OHBFRMUALPHZIT-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
2.96
ALogP
5
HBA
3
HBD
103.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N3O5P
MW 429.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.03

Activity Summary

Ki 4 meas. best 8.95
IC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 Ki 8.95 8.95 1.1 1
Interstitial collagenase
CHEMBL332
 Ki 8.7 8.7 2.0 1
Stromelysin-1
CHEMBL283
 Ki 8.69 8.69 2.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 8.66 8.66 2.2 1
Disintegrin and metalloproteinase domain-containing protein 9
CHEMBL5982
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 Ki = 1.13 nM 8.95 Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B). 11831904
Interstitial collagenase Ki = 2.02 nM 8.7 Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human c... 11831904
Stromelysin-1 Ki = 2.04 nM 8.69 Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1). 11831904
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 2.2 nM 8.66 Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE)... 11831904
Disintegrin and metalloproteinase domain-containing protein 9 IC50 = 800.0 nM 6.1 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