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Compound Detail

CHEMBL99103

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CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cccc3ccccc23)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99103
Phase Preclinical
Structure Type MOL
InChI Key KAJAADJOOYZIPJ-PKTNWEFCSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

531.6
MW (Da)
3.94
ALogP
5
HBA
4
HBD
116.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37N3O5
MW 531.65
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness 0.53

Activity Summary

IC50 9 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 9.64 9.64 0.2 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 8.22 7.2933 6.0 6
Interstitial collagenase
CHEMBL332
 IC50 7.55 7.55 28.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 0.23 nM 9.64 Inhibitory concentration against Matrix metalloprotease-2 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 6.0 nM 8.22 Inhibitory concentration against Tumor necrosis factor alpha converting enzyme 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 6.0 nM 8.22 Inhibition of TACE (unknown origin) 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 6.31 nM 8.2 Inhibition of TACE (unknown origin) 28274635
Interstitial collagenase IC50 = 28.0 nM 7.55 Inhibitory concentration against Matrix metalloprotease-1 11677124
Interstitial collagenase IC50 = 28.18 nM 7.55 Inhibition of MMP1 17275314
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 398.11 nM 6.4 Inhibition of TACE (unknown origin) by cell based assay 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 440.0 nM 6.36 Concentration required to inhibit the release of tumor necrosis factor -alpha (T... 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 440.0 nM 6.36 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

Data from ChEMBL 36 via Core Engine