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Compound Detail

CHEMBL1232074

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COc1ccc(S(=O)(=O)N(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1232074
Phase Preclinical
Structure Type MOL
InChI Key RBZQWZODGBMNHX-USACIQFYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
-2.99
ALogP
11
HBA
6
HBD
195.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H26N2O11S
MW 466.47
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.14

Activity Summary

Ki 9 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 Ki 8.77 8.77 1.7 2
Neutrophil collagenase
CHEMBL4588
 Ki 8.04 8.04 9.1 1
Macrophage metalloelastase
CHEMBL4393
 Ki 7.84 7.84 14.3 2
Interstitial collagenase
CHEMBL332
 Ki 6.54 6.54 286.0 2
Matrilysin
CHEMBL4073
 Ki 5.7 5.7 2000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 Ki = 1.7 nM 8.77 Inhibition of MMP13 by fluorimetric assay 20965620
Collagenase 3 Ki = 1.7 nM 8.77 Inhibition of MMP-13 catalytic domain (unknown origin) assessed as inhibition of... 27914947
Neutrophil collagenase Ki = 9.1 nM 8.04 Inhibition of MMP8 by fluorimetric assay 20965620
Macrophage metalloelastase Ki = 14.3 nM 7.84 Inhibition of MMP12 by fluorimetric assay 20965620
Macrophage metalloelastase Ki = 14.3 nM 7.84 Inhibition of MMP-12 catalytic domain (unknown origin) assessed as inhibition of... 27914947
Interstitial collagenase Ki = 286.0 nM 6.54 Inhibition of MMP1 by fluorimetric assay 20965620
Interstitial collagenase Ki = 286.0 nM 6.54 Inhibition of MMP-1 catalytic domain (unknown origin) assessed as inhibition of ... 27914947
Matrilysin Ki = 2000.0 nM 5.7 Inhibition of MMP7 by fluorimetric assay 20965620
Matrilysin Ki = 2000.0 nM 5.7 Inhibition of MMP-7 catalytic domain (unknown origin) assessed as inhibition of ... 27914947

Literature References

PubMed DOI Target Context # Activities
20965620 10.1016/j.ejmech.2010.09.057 Interstitial collagenase 1
20965620 10.1016/j.ejmech.2010.09.057 Matrilysin 1
20965620 10.1016/j.ejmech.2010.09.057 Neutrophil collagenase 1
20965620 10.1016/j.ejmech.2010.09.057 Macrophage metalloelastase 1
20965620 10.1016/j.ejmech.2010.09.057 Collagenase 3 1
20965620 10.1016/j.ejmech.2010.09.057 No relevant target 1
27914947 10.1016/j.bmc.2016.11.028 Macrophage metalloelastase 1
27914947 10.1016/j.bmc.2016.11.028 Collagenase 3 1
27914947 10.1016/j.bmc.2016.11.028 Matrilysin 1
27914947 10.1016/j.bmc.2016.11.028 Interstitial collagenase 1

Data from ChEMBL 36 via Core Engine