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Compound Detail

CHEMBL432882

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CC(C)[C@@H](NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL432882
Phase Preclinical
Structure Type MOL
InChI Key NQPIHEUUYRAYII-MRXNPFEDSA-N
6
Targets
10
Activities
1
Assay Types
6
PK Parameters
15
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
2.29
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N2O5S
MW 364.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.94

Activity Summary

IC50 10 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 9.27 8.895 0.5 2
72 kDa type IV collagenase
CHEMBL333
 IC50 9.0 8.9 1.0 3
Collagenase 3
CHEMBL280
 IC50 8.7 8.7 2.0 1
Stromelysin-1
CHEMBL283
 IC50 8.4 8.4 4.0 2
Interstitial collagenase
CHEMBL332
 IC50 7.3 7.3 50.0 1
Matrilysin
CHEMBL4073
 IC50 6.75 6.75 180.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2170.0 ng.hr.mL-1 Rattus norvegicus
AUC 3170.0 ng.hr.mL-1 Rattus norvegicus
Cmax 5800.0 nM Mus musculus
Cmax 850.67 nM -
T1/2 7.78 hr Rattus norvegicus
Tmax 0.33 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 0.54 nM 9.27 Inhibitory activity against human gelatinase B (Matrix metalloprotease-9) 9484512
72 kDa type IV collagenase IC50 = 1.0 nM 9.0 In vitro inhibition of matrix metalloprotease-2 (MMP-2) 10649971
72 kDa type IV collagenase IC50 = 1.0 nM 9.0 Inhibitory activity against MMP2 16451058
72 kDa type IV collagenase IC50 = 2.0 nM 8.7 Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2) 9484512
Collagenase 3 IC50 = 2.0 nM 8.7 In vitro inhibition of human recombinant matrix metalloprotease-13 (MMP-13) 10649971
Matrix metalloproteinase-9 IC50 = 3.0 nM 8.52 In vitro inhibition of matrix metalloprotease-9 (MMP-9) 10649971
Stromelysin-1 IC50 = 4.0 nM 8.4 In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3) 10649971
Stromelysin-1 IC50 = 4.0 nM 8.4 Inhibitory activity against MMP3 16451058
Interstitial collagenase IC50 = 50.0 nM 7.3 In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1) 10649971
Matrilysin IC50 = 180.0 nM 6.75 In vitro inhibition of matrix metalloprotease-7 (MMP-7) 10649971

Literature References

PubMed DOI Target Context # Activities
10649971 10.1021/jm9903141 Rattus norvegicus 4
10649971 10.1021/jm9903141 ADMET 2
16338135 10.1016/j.bmcl.2005.10.088 Lethal factor 2
9484512 10.1021/jm9707582 Matrix metalloproteinase-9 1
9484512 10.1021/jm9707582 72 kDa type IV collagenase 1
9484512 10.1021/jm9707582 Mus musculus 1
10649971 10.1021/jm9903141 Interstitial collagenase 1
10649971 10.1021/jm9903141 72 kDa type IV collagenase 1
10649971 10.1021/jm9903141 Stromelysin-1 1
10649971 10.1021/jm9903141 Matrilysin 1
10649971 10.1021/jm9903141 Matrix metalloproteinase-9 1
10649971 10.1021/jm9903141 Collagenase 3 1
16451058 10.1021/jm050787+ 72 kDa type IV collagenase 1
16451058 10.1021/jm050787+ Neutrophil collagenase 1
16451058 10.1021/jm050787+ Stromelysin-1 1

Data from ChEMBL 36 via Core Engine