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Compound Detail

CHEMBL228230

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CCCCC(NOCc1ccccc1)C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228230
Phase Preclinical
Structure Type MOL
InChI Key MTXWGHZYBWXADO-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
1.77
ALogP
4
HBA
3
HBD
70.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H20N2O3
MW 252.31
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.21

Activity Summary

IC50 8 meas. best 5.96
Ki 3 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Elastase
CHEMBL1075146
 IC50 5.96 5.84 1100.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.12 5.12 7600.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.11 5.11 7800.0 1
Thermolysin
CHEMBL3392
 IC50 5.02 5.02 9500.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 4.47 4.47 33700.0 2
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.09 4.09 81000.0 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Elastase IC50 = 1100.0 nM 5.96 Inhibition of Bacillus thermoproteolyticus pseudolysin pretreated with compound ... 26638045
Elastase IC50 = 1900.0 nM 5.72 Inhibition of Pseudomonas aeruginosa pseudolysin pretreated with compound for 1 ... 26638045
Carbonic anhydrase 9 Ki = 7600.0 nM 5.12 Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method 17276072
Carbonic anhydrase 2 Ki = 7800.0 nM 5.11 Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration method 17276072
Thermolysin IC50 = 9500.0 nM 5.02 Inhibition of Bacillus thermoproteolyticus thermolysin pretreated with compound ... 26638045
72 kDa type IV collagenase IC50 = 33700.0 nM 4.47 Inhibition of human recombinant MMP2 expressed in mouse myeloma cells 17276072
72 kDa type IV collagenase IC50 = 34000.0 nM 4.47 Inhibition of recombinant human MMP2 after 2 hrs using FS-6 as substrate by fluo... 26638045
Matrix metalloproteinase-9 IC50 = 81500.0 nM 4.09 Inhibition of human recombinant MMP9 expressed in mouse myeloma cells 17276072
Matrix metalloproteinase-9 IC50 = 81000.0 nM 4.09 Inhibition of recombinant human MMP9 after 2 hrs using FS-6 as substrate by fluo... 26638045
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 100000.0 nM 4.0 Inhibition of recombinant human ADAM17 after 30 mins using FS-6 as substrate by ... 26638045

Literature References

PubMed DOI Target Context # Activities
26638045 10.1016/j.ejmech.2015.11.019 Elastase 2
26638045 10.1016/j.ejmech.2015.11.019 Thermolysin 2
17276072 10.1016/j.bmc.2007.01.023 Carbonic anhydrase 1 1
17276072 10.1016/j.bmc.2007.01.023 Carbonic anhydrase 2 1
17276072 10.1016/j.bmc.2007.01.023 Carbonic anhydrase 9 1
17276072 10.1016/j.bmc.2007.01.023 72 kDa type IV collagenase 1
17276072 10.1016/j.bmc.2007.01.023 Matrix metalloproteinase-9 1
26638045 10.1016/j.ejmech.2015.11.019 72 kDa type IV collagenase 1
26638045 10.1016/j.ejmech.2015.11.019 Matrix metalloproteinase-9 1
26638045 10.1016/j.ejmech.2015.11.019 Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine