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Compound Detail

CHEMBL126380

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O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL126380
Phase Preclinical
Structure Type MOL
InChI Key QKYPFBUZQDJQHX-NWVWQQAFSA-N
5
Targets
14
Activities
1
Assay Types
8
PK Parameters
9
Publications
0
Known Names

Molecular Properties

492.0
MW (Da)
5.38
ALogP
6
HBA
1
HBD
85.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22ClN3O3S
MW 492.00
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.91

Activity Summary

IC50 14 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 8.54 7.6467 2.9 3
Stromelysin-1
CHEMBL283
 IC50 8.48 7.3733 3.3 3
Collagenase 3
CHEMBL280
 IC50 8.3 7.5433 5.0 3
72 kDa type IV collagenase
CHEMBL333
 IC50 7.75 7.0067 18.0 3
Interstitial collagenase
CHEMBL332
 IC50 5.51 5.215 3100.0 2

Pharmacokinetic Data

Parameter Value Units Species
Cmax 81300.81 nM Mus musculus
Cmax 412601.63 nM Mus musculus
Cmax 189024.39 nM Mus musculus
F 100.0 % Mus musculus
F 69.0 % Mus musculus
T1/2 3.4 hr -
T1/2 4.0 hr Mus musculus
T1/2 3.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 2.9 nM 8.54 Inhibitory activity against matrix metalloprotease-9 (MMP9) 12930146
Stromelysin-1 IC50 = 3.3 nM 8.48 Inhibitory activity against matrix metalloprotease-3 (MMP3) 12930146
Collagenase 3 IC50 = 5.0 nM 8.3 Inhibitory activity against matrix metalloprotease-13 (MMP13) 12930146
72 kDa type IV collagenase IC50 = 18.0 nM 7.75 Inhibitory activity against matrix metalloprotease-2 (MMP2) 12930146
Collagenase 3 IC50 = 28.0 nM 7.55 Inhibitory activity against matrix metalloprotease-13 (MMP13) 12930146
Matrix metalloproteinase-9 IC50 = 43.0 nM 7.37 Inhibitory activity against matrix metalloprotease-9 (MMP9) 12930146
72 kDa type IV collagenase IC50 = 63.0 nM 7.2 Inhibitory activity against matrix metalloprotease-2 (MMP2) 12930146
Matrix metalloproteinase-9 IC50 = 93.0 nM 7.03 Inhibitory activity against matrix metalloprotease-9 (MMP9) 12930146
Stromelysin-1 IC50 = 98.0 nM 7.01 Inhibitory activity against matrix metalloprotease-3 (MMP3) 12930146
Collagenase 3 IC50 = 168.0 nM 6.78 Inhibitory activity against matrix metalloprotease-13 (MMP13) 12930146
Stromelysin-1 IC50 = 235.0 nM 6.63 Inhibitory activity against matrix metalloprotease-3 (MMP3) 12930146
72 kDa type IV collagenase IC50 = 849.0 nM 6.07 Inhibitory activity against matrix metalloprotease-2 (MMP2) 12930146
Interstitial collagenase IC50 = 3100.0 nM 5.51 Inhibitory activity against matrix metalloprotease-1 (MMP1) 12930146
Interstitial collagenase IC50 = 12000.0 nM 4.92 Inhibitory activity against matrix metalloprotease-1 (MMP1) 12930146

Literature References

PubMed DOI Target Context # Activities
12930146 10.1021/jm0307638 Mus musculus 11
12930146 10.1021/jm0307638 Interstitial collagenase 3
12930146 10.1021/jm0307638 72 kDa type IV collagenase 3
12930146 10.1021/jm0307638 Stromelysin-1 3
12930146 10.1021/jm0307638 Matrix metalloproteinase-9 3
12930146 10.1021/jm0307638 Collagenase 3 3
12930146 10.1021/jm0307638 ADMET 3
12930146 10.1021/jm0307638 Homo sapiens 2
12930146 10.1021/jm0307638 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine