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Compound Detail

CHEMBL154551

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C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL154551
Phase Preclinical
Structure Type MOL
InChI Key XAHWTAYXASVGFG-ZFJSRUIDSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
3.93
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N3O4
MW 467.61
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.19

Activity Summary

IC50 10 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 9.42 7.516 0.4 5
Stromelysin-1
CHEMBL283
 IC50 8.05 7.6167 8.9 3
Bone morphogenetic protein 1
CHEMBL3898
 IC50 5.06 5.06 8765.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 0.3802 nM 9.42 Inhibition of MMP2 17275314
Stromelysin-1 IC50 = 8.913 nM 8.05 Inhibition of MMP3 17275314
Stromelysin-1 IC50 = 40.0 nM 7.4 Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 ... 11229774
Stromelysin-1 IC50 = 40.0 nM 7.4 Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using ... 11229773
72 kDa type IV collagenase IC50 = 61.0 nM 7.21 Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 ... 11229774
72 kDa type IV collagenase IC50 = 61.0 nM 7.21 Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using ... 11229773
72 kDa type IV collagenase IC50 = 135.0 nM 6.87 Inhibition of MMP2 17591762
72 kDa type IV collagenase IC50 = 135.0 nM 6.87 Inhibition of human MMP2 by fluorescence assay 18945617
Bone morphogenetic protein 1 IC50 = 8765.0 nM 5.06 Inhibition of human procollagen C-proteinase expressed in CHO cells 17591762
Bone morphogenetic protein 1 IC50 = 8765.0 nM 5.06 Inhibition of human procollagen C-proteinase expressed in CHO cells by fluoresce... 18945617

Literature References

PubMed DOI Target Context # Activities
11229773 10.1016/s0960-894x(00)00719-8 Stromelysin-1 2
11229774 10.1016/s0960-894x(00)00720-4 Stromelysin-1 1
11229774 10.1016/s0960-894x(00)00720-4 72 kDa type IV collagenase 1
11229773 10.1016/s0960-894x(00)00719-8 72 kDa type IV collagenase 1
17591762 10.1021/jm061010z Bone morphogenetic protein 1 1
17591762 10.1021/jm061010z 72 kDa type IV collagenase 1
17275314 10.1016/j.bmc.2007.01.011 72 kDa type IV collagenase 1
17275314 10.1016/j.bmc.2007.01.011 Stromelysin-1 1
18945617 10.1016/j.bmcl.2008.10.036 72 kDa type IV collagenase 1
18945617 10.1016/j.bmcl.2008.10.036 Bone morphogenetic protein 1 1

Data from ChEMBL 36 via Core Engine