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Compound Detail

CHEMBL316725

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COCCOc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316725
Phase Preclinical
Structure Type MOL
InChI Key SMNQMEVQCDUWFV-CEUYOYMZSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

632.8
MW (Da)
4.95
ALogP
8
HBA
3
HBD
132.4
PSA (Ų)
0.11
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H44N2O8
MW 632.75
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness 0.39

Activity Summary

IC50 7 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 7.13 5.9667 74.0 6
72 kDa type IV collagenase
CHEMBL333
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 74.0 nM 7.13 Inhibitory concentration against Tumor necrosis factor alpha converting enzyme 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 74.0 nM 7.13 Inhibition of TACE (unknown origin) 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 79.43 nM 7.1 Inhibition of TACE (unknown origin) 28274635
72 kDa type IV collagenase IC50 = 4000.0 nM 5.4 Inhibitory concentration against Matrix metalloprotease-2 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 15000.0 nM 4.82 Concentration required to inhibit the release of tumor necrosis factor -alpha (T... 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 15000.0 nM 4.82 Inhibition of TACE (unknown origin) by cell based assay 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 15848.93 nM 4.8 Inhibition of TACE (unknown origin) by cell based assay 28274635

Literature References

PubMed DOI Target Context # Activities
28274635 10.1016/j.bmcl.2017.02.035 Disintegrin and metalloproteinase domain-containing protein 17 4
11677124 10.1016/s0960-894x(01)00603-5 Disintegrin and metalloproteinase domain-containing protein 17 2
11677124 10.1016/s0960-894x(01)00603-5 Interstitial collagenase 1
11677124 10.1016/s0960-894x(01)00603-5 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine