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Compound Detail

CHEMBL50228

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CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50228
Phase Preclinical
Structure Type MOL
InChI Key NSZHVJWSFHBPMB-OKZBNKHCSA-N
5
Targets
15
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
0.34
ALogP
5
HBA
5
HBD
136.6
PSA (Ų)
0.46
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 C22H32N4O5
MW 432.52
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.21

Activity Summary

Ki 15 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil collagenase
CHEMBL4588
 Ki 7.77 7.77 17.0 3
Interstitial collagenase
CHEMBL332
 Ki 5.6 5.6 2500.0 3
Matrix metalloproteinase-9
CHEMBL321
 Ki 5.18 5.18 6600.0 3
72 kDa type IV collagenase
CHEMBL333
 Ki 5.09 5.09 8100.0 3
Stromelysin-1
CHEMBL283
 Ki 4.87 4.87 13500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil collagenase Ki = 17.0 nM 7.77 Inhibition of Matrix metalloprotease-8 9599226
Neutrophil collagenase Ki = 17.0 nM 7.77 Inhibition of MMP8 18790648
Neutrophil collagenase Ki = 17.0 nM 7.77 Inhibition of MMP-8 (unknown origin) 35969157
Interstitial collagenase Ki = 2500.0 nM 5.6 Inhibition of Matrix metalloprotease-1 9599226
Interstitial collagenase Ki = 2500.0 nM 5.6 Inhibition of MMP1 18790648
Interstitial collagenase Ki = 2500.0 nM 5.6 Inhibition of MMP-1 (unknown origin) 35969157
Matrix metalloproteinase-9 Ki = 6600.0 nM 5.18 Inhibition of Matrix metalloprotease-9 9599226
Matrix metalloproteinase-9 Ki = 6600.0 nM 5.18 Inhibition of MMP9 18790648
Matrix metalloproteinase-9 Ki = 6600.0 nM 5.18 Inhibition of MMP-9 (unknown origin) 35969157
72 kDa type IV collagenase Ki = 8100.0 nM 5.09 Inhibition of Matrix metalloprotease-2 9599226
72 kDa type IV collagenase Ki = 8100.0 nM 5.09 Inhibition of MMP2 18790648
72 kDa type IV collagenase Ki = 8100.0 nM 5.09 Inhibition of MMP-2 (unknown origin) 35969157
Stromelysin-1 Ki = 13500.0 nM 4.87 Inhibition of Matrix metalloprotease-3 9599226
Stromelysin-1 Ki = 13500.0 nM 4.87 Inhibition of MMP3 18790648
Stromelysin-1 Ki = 13500.0 nM 4.87 Inhibition of MMP-3 (unknown origin) 35969157

Literature References

PubMed DOI Target Context # Activities
9599226 10.1021/jm970850y Interstitial collagenase 1
9599226 10.1021/jm970850y 72 kDa type IV collagenase 1
9599226 10.1021/jm970850y Stromelysin-1 1
9599226 10.1021/jm970850y Neutrophil collagenase 1
9599226 10.1021/jm970850y Matrix metalloproteinase-9 1
18790648 10.1016/j.bmc.2008.08.058 Matrix metalloproteinase-9 1
18790648 10.1016/j.bmc.2008.08.058 Neutrophil collagenase 1
18790648 10.1016/j.bmc.2008.08.058 Stromelysin-1 1
18790648 10.1016/j.bmc.2008.08.058 72 kDa type IV collagenase 1
18790648 10.1016/j.bmc.2008.08.058 Interstitial collagenase 1
35969157 10.1021/acs.jmedchem.1c01855 Interstitial collagenase 1
35969157 10.1021/acs.jmedchem.1c01855 72 kDa type IV collagenase 1
35969157 10.1021/acs.jmedchem.1c01855 Stromelysin-1 1
35969157 10.1021/acs.jmedchem.1c01855 Neutrophil collagenase 1
35969157 10.1021/acs.jmedchem.1c01855 Matrix metalloproteinase-9 1

Data from ChEMBL 36 via Core Engine