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Compound Detail

CHEMBL4527411

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CCCCCc1ccc(C#Cc2ccc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4527411
Phase Preclinical
Structure Type MOL
InChI Key HMXFQXRHTFBPFX-GOTSBHOMSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
2.90
ALogP
4
HBA
3
HBD
89.9
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N2O4
MW 420.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.43

Activity Summary

IC50 4 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 9.15 9.15 0.7 1
72 kDa type IV collagenase
CHEMBL333
 IC50 8.52 8.52 3.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 7.82 7.82 15.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 0.7 nM 9.15 Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(... 30954331
72 kDa type IV collagenase IC50 = 3.0 nM 8.52 Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3... 30954331
Neutrophil collagenase IC50 = 15.0 nM 7.82 Inhibition of human MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3... 30954331
Matrix metalloproteinase-9 IC50 = 120.0 nM 6.92 Inhibition of human MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3... 30954331

Literature References

PubMed DOI Target Context # Activities
30954331 10.1016/j.bmc.2019.03.056 Escherichia coli 4
30954331 10.1016/j.bmc.2019.03.056 Unchecked 2
30954331 10.1016/j.bmc.2019.03.056 Klebsiella pneumoniae 1
30954331 10.1016/j.bmc.2019.03.056 Klebsiella oxytoca 1
30954331 10.1016/j.bmc.2019.03.056 Enterobacter cloacae 1
30954331 10.1016/j.bmc.2019.03.056 Klebsiella aerogenes 1
30954331 10.1016/j.bmc.2019.03.056 Proteus mirabilis 1
30954331 10.1016/j.bmc.2019.03.056 Proteus vulgaris 1
30954331 10.1016/j.bmc.2019.03.056 Citrobacter freundii 1
30954331 10.1016/j.bmc.2019.03.056 Pseudomonas aeruginosa 1
30954331 10.1016/j.bmc.2019.03.056 72 kDa type IV collagenase 1
30954331 10.1016/j.bmc.2019.03.056 Neutrophil collagenase 1
30954331 10.1016/j.bmc.2019.03.056 Matrix metalloproteinase-9 1
30954331 10.1016/j.bmc.2019.03.056 Collagenase 3 1

Data from ChEMBL 36 via Core Engine