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Compound Detail

CHEMBL1229516

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CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1229516
Phase Preclinical
Structure Type MOL
InChI Key GHVMTHKJUAOZJP-CGTJXYLNSA-N
6
Targets
17
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
2.14
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33N3O4
MW 391.51
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.45

Activity Summary

IC50 17 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 8.68 8.68 2.1 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 8.29 8.29 5.1 1
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 IC50 7.57 5.261 27.0 10
Matrix metalloproteinase-14
CHEMBL3869
 IC50 7.06 7.06 88.0 1
Interstitial collagenase
CHEMBL332
 IC50 6.9 6.9 125.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 6.07 5.3567 860.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 2.1 nM 8.68 Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 26871660
Matrix metalloproteinase-9 IC50 = 5.1 nM 8.29 Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 27.0 nM 7.57 Inhibition of recombinant human ADAM-10 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... 26871660
Matrix metalloproteinase-14 IC50 = 88.0 nM 7.06 Inhibition of recombinant human MMP-14 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Al... 26871660
Interstitial collagenase IC50 = 125.0 nM 6.9 Inhibition of human MMP-1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as ... 26871660
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 860.0 nM 6.07 Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 5000.0 nM 5.3 Inhibition of ADAM-10 in human L428 cells assessed as reduction in pervanadate-i... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 7000.0 nM 5.16 Inhibition of ADAM-10 in human L540 cells assessed as reduction in pervanadate-i... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 10000.0 nM 5.0 Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 10000.0 nM 5.0 Inhibition of ADAM-10 in human L540 cells assessed as reduction in pervanadate-i... 26871660
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 10000.0 nM 5.0 Inhibition of ADAM-17 in human L428 cells assessed as reduction in pervanadate-i... 26871660
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 10000.0 nM 5.0 Inhibition of ADAM-17 in human KM-H2 cells assessed as reduction in pervanadate-... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 10000.0 nM 5.0 Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 12000.0 nM 4.92 Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 12000.0 nM 4.92 Inhibition of ADAM-10 in human L428 cells assessed as reduction in pervanadate-i... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 12000.0 nM 4.92 Inhibition of ADAM-10 in human L540 cells assessed as reduction in pervanadate-i... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 15000.0 nM 4.82 Inhibition of ADAM-10 in human L428 cells assessed as reduction in pervanadate-i... 26871660

Literature References

PubMed DOI Target Context # Activities
26871660 10.1016/j.ejmech.2016.01.053 Disintegrin and metalloproteinase domain-containing protein 10 10
26871660 10.1016/j.ejmech.2016.01.053 Disintegrin and metalloproteinase domain-containing protein 17 3
26871660 10.1016/j.ejmech.2016.01.053 Interstitial collagenase 1
26871660 10.1016/j.ejmech.2016.01.053 72 kDa type IV collagenase 1
26871660 10.1016/j.ejmech.2016.01.053 Matrix metalloproteinase-9 1
26871660 10.1016/j.ejmech.2016.01.053 Matrix metalloproteinase-14 1

Data from ChEMBL 36 via Core Engine