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Compound Detail

CHEMBL4788683

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O=C(Nc1ccc([N+](=O)[O-])cc1)C(c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4788683
Phase Preclinical
Structure Type MOL
InChI Key GDBNAEMVDGQOCE-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

564.5
MW (Da)
6.55
ALogP
6
HBA
1
HBD
135.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H19F3N4O6
MW 564.48
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.51

Activity Summary

IC50 9 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 8.66 8.66 2.2 1
MCF7
CHEMBL387
 IC50 8.44 8.44 3.6 1
Unchecked
CHEMBL612545
 IC50 8.44 8.44 3.6 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 8.13 8.13 7.5 1
Serine/threonine-protein kinase AKT
CHEMBL2111353
 IC50 8.05 8.05 8.8 1
Interstitial collagenase
CHEMBL332
 IC50 7.39 7.39 41.0 1
Collagenase 3
CHEMBL280
 IC50 6.95 6.95 113.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 6.86 6.86 139.0 1
WI-38
CHEMBL614391
 IC50 6.43 6.43 374.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 2.2 nM 8.66 Anticancer activity against human HepG2 cells assessed as reduction in cell viab... 31740054
MCF7 IC50 = 3.6 nM 8.44 Anticancer activity against human MCF7 cells assessed as reduction in cell viabi... 31740054
Unchecked IC50 = 3.61 nM 8.44 Anticancer activity against human NFS-60 cells assessed as reduction in cell via... 31740054
Matrix metalloproteinase-9 IC50 = 7.46 nM 8.13 Inhibition of MMP-9 (unknown origin) by colorimetric assay 31740054
Serine/threonine-protein kinase AKT IC50 = 8.82 nM 8.05 Inhibition of human AKT assessed as inhibition of substrate phosphorylation usin... 31740054
Interstitial collagenase IC50 = 41.0 nM 7.39 Inhibition of MMP-1 (unknown origin) by colorimetric assay 31740054
Collagenase 3 IC50 = 113.0 nM 6.95 Inhibition of MMP-13 (unknown origin) by colorimetric assay 31740054
72 kDa type IV collagenase IC50 = 139.0 nM 6.86 Inhibition of MMP-2 (unknown origin) by colorimetric assay 31740054
WI-38 IC50 = 374.0 nM 6.43 Cytotoxicity against human WI-38 cells assessed as reduction in cell viability b... 31740054

Literature References

PubMed DOI Target Context # Activities
31740054 10.1016/j.ejmech.2019.111875 Unchecked 12
31740054 10.1016/j.ejmech.2019.111875 HepG2 8
31740054 10.1016/j.ejmech.2019.111875 MCF7 7
31740054 10.1016/j.ejmech.2019.111875 WI-38 2
31740054 10.1016/j.ejmech.2019.111875 Matrix metalloproteinase-9 1
31740054 10.1016/j.ejmech.2019.111875 72 kDa type IV collagenase 1
31740054 10.1016/j.ejmech.2019.111875 Interstitial collagenase 1
31740054 10.1016/j.ejmech.2019.111875 Collagenase 3 1
31740054 10.1016/j.ejmech.2019.111875 Serine/threonine-protein kinase AKT 1
31740054 10.1016/j.ejmech.2019.111875 MMP-2/MMP-9 1

Data from ChEMBL 36 via Core Engine