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Compound Detail

CHEMBL418442

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CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418442
Phase Preclinical
Structure Type MOL
InChI Key INVXSBCIDABVMG-INIZCTEOSA-N
6
Targets
13
Activities
1
Assay Types
5
PK Parameters
18
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.88
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18FNO4S
MW 351.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.07

Activity Summary

IC50 13 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stromelysin-1
CHEMBL283
 IC50 8.0 8.0 10.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 7.41 7.41 39.0 2
Collagenase 3
CHEMBL280
 IC50 7.37 7.37 43.0 2
Interstitial collagenase
CHEMBL332
 IC50 5.38 5.38 4200.0 2
Matrilysin
CHEMBL4073
 IC50 5.32 5.32 4800.0 2
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.19 4.19 64000.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 670000.0 ng.hr.mL-1 Rattus norvegicus
AUC 1024000.0 ng.hr.mL-1 Rattus norvegicus
Cmax 53215.71 nM -
T1/2 45.5 hr Rattus norvegicus
Tmax 2.75 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stromelysin-1 IC50 = 10.0 nM 8.0 In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3) 10649971
Stromelysin-1 IC50 = 10.0 nM 8.0 Inhibition of MMP3 17088065
72 kDa type IV collagenase IC50 = 39.0 nM 7.41 In vitro inhibition of matrix metalloprotease-2 (MMP-2) 10649971
72 kDa type IV collagenase IC50 = 39.0 nM 7.41 Inhibition of human recombinant MMP2 expressed in mouse myeloma cells 17088065
Collagenase 3 IC50 = 43.0 nM 7.37 In vitro inhibition of human recombinant matrix metalloprotease-13 (MMP-13) 10649971
Collagenase 3 IC50 = 43.0 nM 7.37 Inhibition of MMP13 17088065
Interstitial collagenase IC50 = 4200.0 nM 5.38 In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1) 10649971
Interstitial collagenase IC50 = 4200.0 nM 5.38 Inhibition of MMP1 17088065
Matrilysin IC50 = 4800.0 nM 5.32 In vitro inhibition of matrix metalloprotease-7 (MMP-7) 10649971
Matrilysin IC50 = 4800.0 nM 5.32 Inhibition of MMP7 17088065
Matrix metalloproteinase-9 IC50 = 64000.0 nM 4.19 In vitro inhibition of matrix metalloprotease-9 (MMP-9) 10649971
Matrix metalloproteinase-9 IC50 = 64000.0 nM 4.19 Inhibition of human recombinant MMP9 expressed in mouse myeloma cells 17088065
Matrix metalloproteinase-9 IC50 = 64565.42 nM 4.19 Inhibition of MMP9 17275314

Literature References

PubMed DOI Target Context # Activities
10649971 10.1021/jm9903141 Rattus norvegicus 4
10649971 10.1021/jm9903141 ADMET 2
17088065 10.1016/j.bmc.2006.10.047 Interstitial collagenase 1
17275314 10.1016/j.bmc.2007.01.011 Matrix metalloproteinase-9 1
17088065 10.1016/j.bmc.2006.10.047 Matrix metalloproteinase-14 1
17088065 10.1016/j.bmc.2006.10.047 Collagenase 3 1
17088065 10.1016/j.bmc.2006.10.047 Matrix metalloproteinase-9 1
17088065 10.1016/j.bmc.2006.10.047 Neutrophil collagenase 1
17088065 10.1016/j.bmc.2006.10.047 Matrilysin 1
17088065 10.1016/j.bmc.2006.10.047 Stromelysin-1 1
17088065 10.1016/j.bmc.2006.10.047 72 kDa type IV collagenase 1
10649971 10.1021/jm9903141 Interstitial collagenase 1
12798337 10.1016/s0960-894x(03)00382-2 Collagenase 3 1
10649971 10.1021/jm9903141 Collagenase 3 1
10649971 10.1021/jm9903141 Matrix metalloproteinase-9 1
10649971 10.1021/jm9903141 Matrilysin 1
10649971 10.1021/jm9903141 Stromelysin-1 1
10649971 10.1021/jm9903141 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine