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Compound Detail

CHEMBL70176

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COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70176
Phase Preclinical
Structure Type MOL
InChI Key AINJYWXKBKRQSX-UHFFFAOYSA-N
4
Targets
24
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
2.91
ALogP
6
HBA
2
HBD
108.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O5S
MW 427.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.35

Activity Summary

IC50 24 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 8.3 8.25 5.0 7
Collagenase 3
CHEMBL280
 IC50 8.1 8.0 7.9 7
Interstitial collagenase
CHEMBL332
 IC50 6.84 6.7083 143.0 6
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 6.64 6.48 231.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 5.0 nM 8.3 In vitro ability to inhibit matrix metalloprotease-9. 11514167
Matrix metalloproteinase-9 IC50 = 5.0 nM 8.3 Inhibition of Matrix metalloprotease-9 11206468
Matrix metalloproteinase-9 IC50 = 5.0 nM 8.3 In vitro inhibition of Matrix metalloprotease-9. 11677139
Matrix metalloproteinase-9 IC50 = 5.012 nM 8.3 Inhibition of MMP9 17275314
Matrix metalloproteinase-9 IC50 = 5.0 nM 8.3 Inhibitory activity against Matrix metalloprotease-9 11206467
Matrix metalloproteinase-9 IC50 = 7.0 nM 8.15 In vitro inhibition of Matrix metalloprotease-9. 11677139
Collagenase 3 IC50 = 8.0 nM 8.1 Inhibitory activity against Matrix metalloprotease-13 11206467
Collagenase 3 IC50 = 8.0 nM 8.1 Inhibition of matrix metalloprotease-13 11514167
Collagenase 3 IC50 = 8.0 nM 8.1 Inhibition of Matrix metalloprotease-13 11206468
Matrix metalloproteinase-9 IC50 = 8.0 nM 8.1 In vitro inhibition of Matrix metalloprotease-9. 11677139
Collagenase 3 IC50 = 8.0 nM 8.1 In vitro inhibition of Matrix metalloprotease-13. 11677139
Collagenase 3 IC50 = 7.943 nM 8.1 Inhibition of MMP13 17275314
Collagenase 3 IC50 = 18.0 nM 7.75 In vitro inhibition of Matrix metalloprotease-13. 11677139
Collagenase 3 IC50 = 18.0 nM 7.75 In vitro inhibition of Matrix metalloprotease-13. 11677139
Interstitial collagenase IC50 = 143.0 nM 6.84 Inhibitory activity against Matrix metalloprotease-1 11206467
Interstitial collagenase IC50 = 143.0 nM 6.84 In vitro inhibition of Matrix metalloprotease-1 11514167
Interstitial collagenase IC50 = 143.0 nM 6.84 Inhibition of Matrix metalloprotease-1 11206468
Interstitial collagenase IC50 = 143.0 nM 6.84 In vitro inhibition of Matrix metalloprotease-1. 11677139
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 231.0 nM 6.64 In vitro inhibition of TNF-alpha converting enzyme (TACE) 11514167
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 231.0 nM 6.64 In vitro inhibition of TNF-alpha converting enzyme. 11677139

Literature References

PubMed DOI Target Context # Activities
11206467 10.1016/s0960-894x(00)00642-9 Matrix metalloproteinase-9 3
11677139 10.1016/s0960-894x(01)00601-1 Disintegrin and metalloproteinase domain-containing protein 17 3
11677139 10.1016/s0960-894x(01)00601-1 Collagenase 3 3
11677139 10.1016/s0960-894x(01)00601-1 Matrix metalloproteinase-9 3
11677139 10.1016/s0960-894x(01)00601-1 Interstitial collagenase 3
17275314 10.1016/j.bmc.2007.01.011 Collagenase 3 1
11206467 10.1016/s0960-894x(00)00642-9 Interstitial collagenase 1
17275314 10.1016/j.bmc.2007.01.011 Matrix metalloproteinase-9 1
11206468 10.1016/s0960-894x(00)00644-2 Collagenase 3 1
11206468 10.1016/s0960-894x(00)00644-2 Matrix metalloproteinase-9 1
11206468 10.1016/s0960-894x(00)00644-2 Interstitial collagenase 1
11514167 10.1016/s0960-894x(01)00419-x Disintegrin and metalloproteinase domain-containing protein 17 1
11514167 10.1016/s0960-894x(01)00419-x Collagenase 3 1
11514167 10.1016/s0960-894x(01)00419-x Matrix metalloproteinase-9 1
11514167 10.1016/s0960-894x(01)00419-x Interstitial collagenase 1
11206467 10.1016/s0960-894x(00)00642-9 Rattus norvegicus 1
11206467 10.1016/s0960-894x(00)00642-9 Bos taurus 1
11206467 10.1016/s0960-894x(00)00642-9 Collagenase 3 1

Data from ChEMBL 36 via Core Engine