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Compound Detail

CHEMBL117225

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Cc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117225
Phase Preclinical
Structure Type MOL
InChI Key JJHRUUKMPWUYIB-HVOSOHGQSA-N
7
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

557.7
MW (Da)
5.90
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H43N3O4
MW 557.74
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness 0.08

Activity Summary

IC50 20 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stromelysin-1
CHEMBL283
 IC50 8.23 8.23 5.9 4
Collagenase 3
CHEMBL280
 IC50 7.14 7.14 73.0 3
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.08 6.08 840.0 3
72 kDa type IV collagenase
CHEMBL333
 IC50 5.75 5.75 1790.0 3
Matrix metalloproteinase-14
CHEMBL3869
 IC50 5.72 5.72 1900.0 3
Interstitial collagenase
CHEMBL332
 IC50 4.29 4.29 51000.0 3
Bone morphogenetic protein 1
CHEMBL3898
 IC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stromelysin-1 IC50 = 5.9 nM 8.23 Inhibition of human matrix metalloprotease-3 (MMP-3) 12877590
Stromelysin-1 IC50 = 5.888 nM 8.23 Inhibition of MMP3 17275314
Stromelysin-1 IC50 = 5.9 nM 8.23 Inhibition of MMP3 18790648
Stromelysin-1 IC50 = 5.9 nM 8.23 Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 ... 11229774
Collagenase 3 IC50 = 73.0 nM 7.14 Inhibition of Matrix metalloprotease-13 11229774
Collagenase 3 IC50 = 73.0 nM 7.14 Inhibition of Matrix metalloprotease-13 12877590
Collagenase 3 IC50 = 73.0 nM 7.14 Inhibition of MMP13 18790648
Matrix metalloproteinase-9 IC50 = 840.0 nM 6.08 Inhibition of Matrix metalloprotease-9 11229774
Matrix metalloproteinase-9 IC50 = 840.0 nM 6.08 Inhibition of human matrix metalloprotease-9 (MMP-9) 12877590
Matrix metalloproteinase-9 IC50 = 840.0 nM 6.08 Inhibition of MMP9 18790648
72 kDa type IV collagenase IC50 = 1790.0 nM 5.75 Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 ... 11229774
72 kDa type IV collagenase IC50 = 1790.0 nM 5.75 Inhibition of MMP2 18790648
72 kDa type IV collagenase IC50 = 1790.0 nM 5.75 Inhibition of human matrix metalloprotease-2 (MMP-2) 12877590
Matrix metalloproteinase-14 IC50 = 1900.0 nM 5.72 Inhibition of Matrix metalloprotease-14 11229774
Matrix metalloproteinase-14 IC50 = 1900.0 nM 5.72 Inhibition of Matrix metalloprotease-14 12877590
Matrix metalloproteinase-14 IC50 = 1900.0 nM 5.72 Inhibition of MMP14 18790648
Interstitial collagenase IC50 = 51000.0 nM 4.29 Inhibition of Matrix metalloprotease-1 11229774
Interstitial collagenase IC50 = 51000.0 nM 4.29 Inhibition of human Matrix metalloprotease-1 (MMP-1) 12877590
Interstitial collagenase IC50 = 51000.0 nM 4.29 Inhibition of MMP1 18790648
Bone morphogenetic protein 1 IC50 = 52000.0 nM 4.28 Inhibitory activity against Procollagen C-terminal proteinase (PCP) 12877590

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
12877590 10.1021/jm0308038 Matrix metalloproteinase-9 1
18790648 10.1016/j.bmc.2008.08.058 Collagenase 3 1
18790648 10.1016/j.bmc.2008.08.058 Matrix metalloproteinase-9 1
18790648 10.1016/j.bmc.2008.08.058 Matrix metalloproteinase-14 1
17275314 10.1016/j.bmc.2007.01.011 Stromelysin-1 1
12877590 10.1021/jm0308038 Disintegrin and metalloproteinase domain-containing protein 17 1
12877590 10.1021/jm0308038 Bone morphogenetic protein 1 1
12877590 10.1021/jm0308038 Matrix metalloproteinase-14 1
12877590 10.1021/jm0308038 Collagenase 3 1
11229774 10.1016/s0960-894x(00)00720-4 Stromelysin-1 1
12877590 10.1021/jm0308038 Stromelysin-1 1
12877590 10.1021/jm0308038 72 kDa type IV collagenase 1
12877590 10.1021/jm0308038 Interstitial collagenase 1
11229774 10.1016/s0960-894x(00)00720-4 Matrix metalloproteinase (2 and 3) 1
11229774 10.1016/s0960-894x(00)00720-4 Matrix metalloproteinase-14 1
11229774 10.1016/s0960-894x(00)00720-4 Collagenase 3 1
11229774 10.1016/s0960-894x(00)00720-4 Matrix metalloproteinase-9 1
11229774 10.1016/s0960-894x(00)00720-4 Interstitial collagenase 1

Data from ChEMBL 36 via Core Engine