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Compound Detail

CHEMBL95718

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CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(OC)c(OC)c(OC)c2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95718
Phase Preclinical
Structure Type MOL
InChI Key XSFCSVRJCFLQJI-SGNDLWITSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

571.7
MW (Da)
2.81
ALogP
8
HBA
4
HBD
144.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H41N3O8
MW 571.67
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 0.73

Activity Summary

IC50 10 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 8.12 7.49 7.6 6
72 kDa type IV collagenase
CHEMBL333
 IC50 6.96 6.96 109.7 2
Interstitial collagenase
CHEMBL332
 IC50 5.64 5.64 2290.9 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 = 7.6 nM 8.12 Inhibitory concentration against Tumor necrosis factor alpha converting enzyme 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 7.6 nM 8.12 Inhibition of TACE (unknown origin) 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 7.943 nM 8.1 Inhibition of TACE (unknown origin) 28274635
72 kDa type IV collagenase IC50 = 110.0 nM 6.96 Inhibitory concentration against Matrix metalloprotease-2 11677124
72 kDa type IV collagenase IC50 = 109.65 nM 6.96 Inhibition of MMP2 17275314
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 125.89 nM 6.9 Inhibition of TACE (unknown origin) by cell based assay 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 140.0 nM 6.85 Concentration required to inhibit the release of tumor necrosis factor -alpha (T... 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 140.0 nM 6.85 Inhibition of TACE (unknown origin) by cell based assay 28274635
Interstitial collagenase IC50 = 2300.0 nM 5.64 Inhibitory concentration against Matrix metalloprotease-1 11677124
Interstitial collagenase IC50 = 2290.87 nM 5.64 Inhibition of MMP1 17275314

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 Interstitial collagenase 1
17275314 10.1016/j.bmc.2007.01.011 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine