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Compound Detail

CHEMBL99283

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

Basic Information

ChEMBL ID CHEMBL99283
Phase Preclinical
Structure Type MOL
InChI Key YINOLIYDTHQXKP-PKTNWEFCSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

537.7
MW (Da)
4.22
ALogP
5
HBA
4
HBD
116.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H43N3O5
MW 537.70
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 0.67

Activity Summary

IC50 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 7.92 7.2933 12.0 6
72 kDa type IV collagenase
CHEMBL333
 IC50 7.02 7.02 95.5 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 = 12.0 nM 7.92 Inhibitory concentration against Tumor necrosis factor alpha converting enzyme 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 12.0 nM 7.92 Inhibition of TACE (unknown origin) 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 12.59 nM 7.9 Inhibition of TACE (unknown origin) 28274635
72 kDa type IV collagenase IC50 = 96.0 nM 7.02 Inhibitory concentration against Matrix metalloprotease-2 11677124
72 kDa type IV collagenase IC50 = 95.5 nM 7.02 Inhibition of MMP2 17275314
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 199.53 nM 6.7 Inhibition of TACE (unknown origin) by cell based assay 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 220.0 nM 6.66 Concentration required to inhibit the release of tumor necrosis factor -alpha (T... 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 220.0 nM 6.66 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