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Compound Detail

CHEMBL100570

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COc1ccc(-c2ccc(CN3C(C(=O)NO)CCS3(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100570
Phase Preclinical
Structure Type MOL
InChI Key RNCWXNOSFWYLTA-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
1.77
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O5S
MW 376.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.69

Activity Summary

Ki 13 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 Ki 8.42 8.42 3.8 4
Matrix metalloproteinase-9
CHEMBL321
 Ki 7.33 7.33 46.7 4
Collagenase 3
CHEMBL280
 Ki 7.26 7.26 55.0 4
Interstitial collagenase
CHEMBL332
 Ki 5.3 5.3 4949.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase Ki = 3.8 nM 8.42 Inhibition of recombinant human Matrix metalloprotease-2 15163180
72 kDa type IV collagenase Ki = 3.8 nM 8.42 Binding affinity to MMP2 16289878
72 kDa type IV collagenase Ki = 3.8 nM 8.42 Inhibition of MMP2 19095454
72 kDa type IV collagenase Ki = 3.8 nM 8.42 Inhibition of MMP-2 (unknown origin) 35969157
Matrix metalloproteinase-9 Ki = 46.7 nM 7.33 Inhibition of recombinant human Matrix metalloprotease-9 15163180
Matrix metalloproteinase-9 Ki = 46.7 nM 7.33 Binding affinity to MMP9 16289878
Matrix metalloproteinase-9 Ki = 46.7 nM 7.33 Inhibition of MMP9 19095454
Matrix metalloproteinase-9 Ki = 46.7 nM 7.33 Inhibition of MMP-9 (unknown origin) 35969157
Collagenase 3 Ki = 55.0 nM 7.26 Inhibition of recombinant human Matrix metalloprotease-13 15163180
Collagenase 3 Ki = 55.0 nM 7.26 Binding affinity to MMP13 16289878
Collagenase 3 Ki = 55.0 nM 7.26 Inhibition of MMP13 19095454
Collagenase 3 Ki = 55.0 nM 7.26 Inhibition of MMP-13 (unknown origin) 35969157
Interstitial collagenase Ki = 4949.0 nM 5.3 Inhibition of MMP-1 (unknown origin) 35969157

Literature References

PubMed DOI Target Context # Activities
16289878 10.1016/j.bmcl.2005.10.078 Collagenase 3 1
35969157 10.1021/acs.jmedchem.1c01855 Collagenase 3 1
35969157 10.1021/acs.jmedchem.1c01855 Matrix metalloproteinase-9 1
35969157 10.1021/acs.jmedchem.1c01855 72 kDa type IV collagenase 1
35969157 10.1021/acs.jmedchem.1c01855 Interstitial collagenase 1
19095454 10.1016/j.bmc.2008.11.067 Disintegrin and metalloproteinase domain-containing protein 17 1
19095454 10.1016/j.bmc.2008.11.067 Collagenase 3 1
19095454 10.1016/j.bmc.2008.11.067 Matrix metalloproteinase-9 1
19095454 10.1016/j.bmc.2008.11.067 72 kDa type IV collagenase 1
15163180 10.1021/jm049833g Interstitial collagenase 1
16289878 10.1016/j.bmcl.2005.10.078 Matrix metalloproteinase-9 1
16289878 10.1016/j.bmcl.2005.10.078 72 kDa type IV collagenase 1
16289878 10.1016/j.bmcl.2005.10.078 Interstitial collagenase 1
16289878 10.1016/j.bmcl.2005.10.078 Disintegrin and metalloproteinase domain-containing protein 17 1
15163180 10.1021/jm049833g Collagenase 3 1
15163180 10.1021/jm049833g Matrix metalloproteinase-9 1
15163180 10.1021/jm049833g 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine