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Compound Detail

CHEMBL99547

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Cc1ccc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99547
Phase Preclinical
Structure Type MOL
InChI Key GIGQELYOVAVUIF-NGDRWEMDSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

542.7
MW (Da)
5.23
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H38N2O5
MW 542.68
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness 0.51

Activity Summary

IC50 9 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 7.96 7.96 11.0 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 7.02 6.328 96.0 5
Interstitial collagenase
CHEMBL332
 IC50 6.5 6.495 320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 11.0 nM 7.96 Inhibitory concentration against Matrix metalloprotease-2 11677124
72 kDa type IV collagenase IC50 = 10.96 nM 7.96 Inhibition of MMP2 17275314
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 96.0 nM 7.02 Inhibitory concentration against Tumor necrosis factor alpha converting enzyme 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 96.0 nM 7.02 Inhibition of TACE (unknown origin) 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 100.0 nM 7.0 Inhibition of TACE (unknown origin) 28274635
Interstitial collagenase IC50 = 320.0 nM 6.5 Inhibitory concentration against Matrix metalloprotease-1 11677124
Interstitial collagenase IC50 = 323.59 nM 6.49 Inhibition of MMP1 17275314
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 5000.0 nM 5.3 Inhibition of TACE (unknown origin) by cell based assay 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 5011.87 nM 5.3 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