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Compound Detail

CHEMBL170315

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COc1ccc(P(=O)(OC)N2Cc3ccccc3CC2C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL170315
Phase Preclinical
Structure Type MOL
InChI Key RTKNMWBYPISZDZ-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
2.09
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.47
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 C18H21N2O5P
MW 376.35
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.14

Activity Summary

Ki 4 meas. best 8.69
IC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 Ki 8.69 8.69 2.0 1
Stromelysin-1
CHEMBL283
 Ki 8.53 8.53 3.0 1
Interstitial collagenase
CHEMBL332
 Ki 8.44 8.44 3.6 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 8.05 8.05 8.9 1
Disintegrin and metalloproteinase domain-containing protein 9
CHEMBL5982
 IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 Ki = 2.03 nM 8.69 Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B). 11831904
Stromelysin-1 Ki = 2.95 nM 8.53 Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1). 11831904
Interstitial collagenase Ki = 3.64 nM 8.44 Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human c... 11831904
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 8.92 nM 8.05 Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE)... 11831904
Disintegrin and metalloproteinase domain-containing protein 9 IC50 = 70.0 nM 7.16 Inhibition of the heparin binding epidermal growth factor (HB-EGF) release from ... 11831904

Literature References

PubMed DOI Target Context # Activities
11831905 10.1021/jm010349c Disintegrin and metalloproteinase domain-containing protein 17 1
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