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Compound Detail

CHEMBL429800

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CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCF)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429800
Phase Preclinical
Structure Type MOL
InChI Key NSDMBIOAMTZMED-LJQANCHMSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
2.76
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25FN2O5S
MW 424.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.97

Activity Summary

IC50 12 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil collagenase
CHEMBL4588
 IC50 8.7 8.7 2.0 3
72 kDa type IV collagenase
CHEMBL333
 IC50 8.4 8.4 4.0 3
Collagenase 3
CHEMBL280
 IC50 7.96 7.96 11.0 3
Matrix metalloproteinase-9
CHEMBL321
 IC50 7.3 7.3 50.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil collagenase IC50 = 2.0 nM 8.7 Inhibition of MMP8 17956082
Neutrophil collagenase IC50 = 2.0 nM 8.7 Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-... 22540974
Neutrophil collagenase IC50 = 2.0 nM 8.7 Inhibition of MMP-8 (unknown origin) 23899323
72 kDa type IV collagenase IC50 = 4.0 nM 8.4 Inhibition of MMP2 17956082
72 kDa type IV collagenase IC50 = 4.0 nM 8.4 Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-... 22540974
72 kDa type IV collagenase IC50 = 4.0 nM 8.4 Inhibition of MMP-2 (unknown origin) 23899323
Collagenase 3 IC50 = 11.0 nM 7.96 Inhibition of MMP13 17956082
Collagenase 3 IC50 = 11.0 nM 7.96 Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4... 22540974
Collagenase 3 IC50 = 11.0 nM 7.96 Inhibition of MMP-13 (unknown origin) 23899323
Matrix metalloproteinase-9 IC50 = 50.0 nM 7.3 Inhibition of MMP9 17956082
Matrix metalloproteinase-9 IC50 = 50.0 nM 7.3 Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-... 22540974
Matrix metalloproteinase-9 IC50 = 50.0 nM 7.3 Inhibition of MMP-9 (unknown origin) 23899323

Literature References

PubMed DOI Target Context # Activities
17956082 10.1021/jm0708533 72 kDa type IV collagenase 1
17956082 10.1021/jm0708533 Neutrophil collagenase 1
17956082 10.1021/jm0708533 Matrix metalloproteinase-9 1
17956082 10.1021/jm0708533 Collagenase 3 1
22540974 10.1021/jm300199g 72 kDa type IV collagenase 1
22540974 10.1021/jm300199g Neutrophil collagenase 1
22540974 10.1021/jm300199g Matrix metalloproteinase-9 1
22540974 10.1021/jm300199g Collagenase 3 1
23899323 10.1021/jm4006753 Collagenase 3 1
23899323 10.1021/jm4006753 72 kDa type IV collagenase 1
23899323 10.1021/jm4006753 Neutrophil collagenase 1
23899323 10.1021/jm4006753 Matrix metalloproteinase-9 1

Data from ChEMBL 36 via Core Engine