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Compound Detail

CHEMBL98770

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CCOc1ccc(CCC[C@H]2C(=O)N[C@H](C(=O)NC)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98770
Phase Preclinical
Structure Type MOL
InChI Key HFKQCTSECBMUHK-ZNZIZOMTSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

525.6
MW (Da)
3.18
ALogP
6
HBA
4
HBD
126.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H39N3O6
MW 525.65
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.47

Activity Summary

IC50 10 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 9.1 9.1 0.8 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 8.6 7.49 2.5 6
Interstitial collagenase
CHEMBL332
 IC50 8.17 8.17 6.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 0.79 nM 9.1 Inhibitory concentration against Matrix metalloprotease-2 11677124
72 kDa type IV collagenase IC50 = 0.7943 nM 9.1 Inhibition of MMP2 17275314
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 2.512 nM 8.6 Inhibition of TACE (unknown origin) 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 2.7 nM 8.57 Inhibitory concentration against Tumor necrosis factor alpha converting enzyme 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 2.7 nM 8.57 Inhibition of TACE (unknown origin) 28274635
Interstitial collagenase IC50 = 6.8 nM 8.17 Inhibitory concentration against Matrix metalloprotease-1 11677124
Interstitial collagenase IC50 = 6.761 nM 8.17 Inhibition of MMP1 17275314
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 400.0 nM 6.4 Concentration required to inhibit the release of tumor necrosis factor -alpha (T... 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 400.0 nM 6.4 Inhibition of TACE (unknown origin) by cell based assay 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 398.11 nM 6.4 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 Interstitial collagenase 1
17275314 10.1016/j.bmc.2007.01.011 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine