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Compound Detail

CHEMBL124680

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COc1ccc(S(=O)(=O)N2CCNCC2C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124680
Phase Preclinical
Structure Type MOL
InChI Key NDGWYSJFTMSGNY-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
-0.84
ALogP
6
HBA
3
HBD
108.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17N3O5S
MW 315.35
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.18

Activity Summary

IC50 10 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 8.77 8.77 1.7 2
Matrix metalloproteinase-9
CHEMBL321
 IC50 8.16 8.16 6.9 1
Stromelysin-1
CHEMBL283
 IC50 7.32 7.32 48.0 3
Interstitial collagenase
CHEMBL332
 IC50 6.76 6.76 175.0 2
Matrilysin
CHEMBL4073
 IC50 5.62 5.62 2390.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 1.7 nM 8.77 In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13). 10579818
Collagenase 3 IC50 = 1.7 nM 8.77 In vitro inhibitory activity against matrix metalloprotease-13 (MMP-13) 10669564
Matrix metalloproteinase-9 IC50 = 6.9 nM 8.16 In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9) 10669564
Stromelysin-1 IC50 = 48.0 nM 7.32 Binding affinity towards matrix metalloprotease-3 11689071
Stromelysin-1 IC50 = 48.0 nM 7.32 In vitro inhibitory activity against matrix metalloprotease-3. 10579818
Stromelysin-1 IC50 = 48.0 nM 7.32 In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3) 10669564
Interstitial collagenase IC50 = 175.0 nM 6.76 In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprot... 10579818
Interstitial collagenase IC50 = 175.0 nM 6.76 In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1) 10669564
Matrilysin IC50 = 2390.0 nM 5.62 In vitro inhibitory activity against matrilysin (matrix metalloprotease-7). 10579818
Matrilysin IC50 = 2390.0 nM 5.62 In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7) 10669564

Literature References

PubMed DOI Target Context # Activities
11689071 10.1021/jm010236t Stromelysin-1 1
10579818 10.1021/jm990330y Interstitial collagenase 1
10579818 10.1021/jm990330y Stromelysin-1 1
10579818 10.1021/jm990330y Matrilysin 1
10579818 10.1021/jm990330y Collagenase 3 1
10669564 10.1021/jm990366q Interstitial collagenase 1
10669564 10.1021/jm990366q Stromelysin-1 1
10669564 10.1021/jm990366q Matrilysin 1
10669564 10.1021/jm990366q Matrix metalloproteinase-9 1
10669564 10.1021/jm990366q Collagenase 3 1

Data from ChEMBL 36 via Core Engine