Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL98304

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(c1ccccc1)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(Br)cc(Br)c2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98304
Phase Preclinical
Structure Type MOL
InChI Key IGKZHEJCICMYIH-ULNSLHSMSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

686.4
MW (Da)
6.45
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.15
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 C32H34Br2N2O5
MW 686.44
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness 0.54

Activity Summary

IC50 9 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 7.1 6.364 79.4 5
72 kDa type IV collagenase
CHEMBL333
 IC50 6.64 6.64 229.1 2
Interstitial collagenase
CHEMBL332
 IC50 5.04 5.04 9120.1 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 = 79.43 nM 7.1 Inhibition of TACE (unknown origin) 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 87.0 nM 7.06 Inhibitory concentration against Tumor necrosis factor alpha converting enzyme 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 87.0 nM 7.06 Inhibition of TACE (unknown origin) 28274635
72 kDa type IV collagenase IC50 = 230.0 nM 6.64 Inhibitory concentration against Matrix metalloprotease-2 11677124
72 kDa type IV collagenase IC50 = 229.09 nM 6.64 Inhibition of MMP2 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
Interstitial collagenase IC50 = 9200.0 nM 5.04 Inhibitory concentration against Matrix metalloprotease-1 11677124
Interstitial collagenase IC50 = 9120.11 nM 5.04 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