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Compound Detail

CHEMBL329232

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COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL329232
Phase Preclinical
Structure Type MOL
InChI Key HKZHDTJNCBXYPY-ULNSLHSMSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

618.7
MW (Da)
4.95
ALogP
8
HBA
3
HBD
132.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H42N2O8
MW 618.73
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness 0.66

Activity Summary

IC50 8 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 7.3 6.3733 50.1 6
72 kDa type IV collagenase
CHEMBL333
 IC50 5.47 5.47 3388.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 50.12 nM 7.3 Inhibition of TACE (unknown origin) 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 55.0 nM 7.26 Inhibitory concentration against Tumor necrosis factor alpha converting enzyme 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 55.0 nM 7.26 Inhibition of TACE (unknown origin) 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 3162.28 nM 5.5 Inhibition of TACE (unknown origin) by cell based assay 28274635
72 kDa type IV collagenase IC50 = 3400.0 nM 5.47 Inhibitory concentration against Matrix metalloprotease-2 11677124
72 kDa type IV collagenase IC50 = 3388.44 nM 5.47 Inhibition of MMP2 17275314
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 3500.0 nM 5.46 Concentration required to inhibit the release of tumor necrosis factor -alpha (T... 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 3500.0 nM 5.46 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
17275314 10.1016/j.bmc.2007.01.011 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine