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Compound Detail

CHEMBL11306

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CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11306
Phase Preclinical
Structure Type MOL
InChI Key MOPRTFSMCQNUCT-CABCVRRESA-N
7
Targets
21
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
1.02
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H27N3O4
MW 349.43
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.03

Activity Summary

IC50 11 meas. best 10.34
Ki 10 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil collagenase
CHEMBL4588
 IC50 10.34 10.34 0.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 9.42 9.42 0.4 1
72 kDa type IV collagenase
CHEMBL333
 IC50 9.15 8.775 0.7 2
Matrix metalloproteinase-9
CHEMBL321
 Ki 8.85 8.85 1.4 1
Neutrophil collagenase
CHEMBL4588
 Ki 8.7 8.7 2.0 2
Interstitial collagenase
CHEMBL332
 IC50 8.52 7.965 3.0 4
Interstitial collagenase
CHEMBL332
 Ki 8.22 8.1733 6.0 3
Matrilysin
CHEMBL4073
 IC50 8.08 8.08 8.3 1
Stromelysin-1
CHEMBL283
 IC50 7.37 7.37 43.0 1
Stromelysin-1
CHEMBL283
 Ki 7.1 7.0875 79.0 4
Low affinity immunoglobulin epsilon Fc receptor
CHEMBL2940
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil collagenase IC50 = 0.046 nM 10.34 Inhibition of human recombinant MMP8 17719700
Matrix metalloproteinase-9 IC50 = 0.38 nM 9.42 Inhibition of human recombinant MMP9 17719700
72 kDa type IV collagenase IC50 = 0.7 nM 9.15 Inhibition of human recombinant MMP2 17719700
Matrix metalloproteinase-9 Ki = 1.4 nM 8.85 Inhibition of human Matrix metalloprotease-9 -
Neutrophil collagenase Ki = 2.0 nM 8.7 Inhibitory concentration of compound against human fibroblast stromelysin (HFS) ... -
Neutrophil collagenase Ki = 2.0 nM 8.7 Inhibition of human neutrophil collagenase (HNC), MMP-8 7629797
Interstitial collagenase IC50 = 3.0 nM 8.52 Inhibition of Matrix metalloprotease-1 11814800
Interstitial collagenase IC50 = 3.0 nM 8.52 Inhibition of MMP1 (unknown origin) 34313432
72 kDa type IV collagenase IC50 = 3.981 nM 8.4 Inhibition of MMP2 17275314
Interstitial collagenase Ki = 6.0 nM 8.22 Inhibition of human fibroblast collagenase, matrix metalloprotease-1 -
Interstitial collagenase Ki = 7.0 nM 8.15 Inhibitory potency against human fibroblast collagenase, MMP-1 7629797
Interstitial collagenase Ki = 7.0 nM 8.15 Inhibition of human fibroblast collagenase, matrix metalloprotease-1 -
Matrilysin IC50 = 8.3 nM 8.08 Inhibition of human recombinant MMP7 17719700
Interstitial collagenase IC50 = 25.0 nM 7.6 Inhibition of human recombinant MMP1 17719700
Stromelysin-1 IC50 = 43.0 nM 7.37 Inhibition of human recombinant MMP3 17719700
Interstitial collagenase IC50 = 60.0 nM 7.22 Inhibitory activity towards human recombinant fibroblast collagenase 9871623
Stromelysin-1 Ki = 79.0 nM 7.1 Inhibitory potency against human stromelysin, MMP-3 7629797
Stromelysin-1 Ki = 79.0 nM 7.1 Inhibitory concentration of compound against human neutrophil collagenase (HNC) ... -
Stromelysin-1 Ki = 79.43 nM 7.1 Inhibition of MMP3 17275314
Stromelysin-1 Ki = 89.0 nM 7.05 Inhibition of human fibroblast stromelysin, matrix metalloprotease-3 -

Literature References

PubMed DOI Target Context # Activities
9871623 10.1016/s0960-894x(97)10149-4 Low affinity immunoglobulin epsilon Fc receptor 1
34313432 10.1021/acs.jmedchem.1c00683 Procathepsin L 1
17719700 10.1016/j.ejmech.2007.07.002 Matrilysin 1
17719700 10.1016/j.ejmech.2007.07.002 Stromelysin-1 1
17719700 10.1016/j.ejmech.2007.07.002 72 kDa type IV collagenase 1
17719700 10.1016/j.ejmech.2007.07.002 Interstitial collagenase 1
17275314 10.1016/j.bmc.2007.01.011 Stromelysin-1 1
17275314 10.1016/j.bmc.2007.01.011 72 kDa type IV collagenase 1
11814800 10.1016/s0960-894x(01)00755-7 Procathepsin L 1
11814800 10.1016/s0960-894x(01)00755-7 Interstitial collagenase 1
9871623 10.1016/s0960-894x(97)10149-4 Interstitial collagenase 1
7629797 10.1021/jm00014a010 Interstitial collagenase 1
- 10.1016/0960-894X(95)00033-P Stromelysin-1 1
- 10.1016/0960-894X(95)00033-P Interstitial collagenase 1
- 10.1016/0960-894X(95)00033-P Neutrophil collagenase 1
- 10.1016/0960-894X(95)00033-P Matrix metalloproteinase-9 1
- 10.1016/0960-894X(95)00032-O Neutrophil collagenase 1
- 10.1016/0960-894X(95)00032-O Stromelysin-1 1
- 10.1016/0960-894X(95)00032-O Interstitial collagenase 1
7629797 10.1021/jm00014a010 Neutrophil collagenase 1

Data from ChEMBL 36 via Core Engine