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Compound Detail

CHEMBL4792262

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O=C(Nc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)N(C(=O)c1ccccc1I)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4792262
Phase Preclinical
Structure Type MOL
InChI Key MIENZPZOHXCZQM-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

577.4
MW (Da)
6.23
ALogP
4
HBA
1
HBD
92.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H20IN3O4
MW 577.38
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.61

Activity Summary

IC50 9 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase AKT
CHEMBL2111353
 IC50 8.87 8.87 1.3 1
HepG2
CHEMBL395
 IC50 8.51 8.51 3.1 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 8.35 8.35 4.5 1
Unchecked
CHEMBL612545
 IC50 8.26 8.26 5.5 1
MCF7
CHEMBL387
 IC50 8.16 8.16 6.9 1
WI-38
CHEMBL614391
 IC50 7.46 7.46 35.1 1
Interstitial collagenase
CHEMBL332
 IC50 6.98 6.98 104.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 6.58 6.58 266.0 1
Collagenase 3
CHEMBL280
 IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase AKT IC50 = 1.34 nM 8.87 Inhibition of human AKT assessed as inhibition of substrate phosphorylation usin... 31740054
HepG2 IC50 = 3.1 nM 8.51 Anticancer activity against human HepG2 cells assessed as reduction in cell viab... 31740054
Matrix metalloproteinase-9 IC50 = 4.49 nM 8.35 Inhibition of MMP-9 (unknown origin) by colorimetric assay 31740054
Unchecked IC50 = 5.5 nM 8.26 Anticancer activity against human NFS-60 cells assessed as reduction in cell via... 31740054
MCF7 IC50 = 6.9 nM 8.16 Anticancer activity against human MCF7 cells assessed as reduction in cell viabi... 31740054
WI-38 IC50 = 35.1 nM 7.46 Cytotoxicity against human WI-38 cells assessed as reduction in cell viability b... 31740054
Interstitial collagenase IC50 = 104.0 nM 6.98 Inhibition of MMP-1 (unknown origin) by colorimetric assay 31740054
72 kDa type IV collagenase IC50 = 266.0 nM 6.58 Inhibition of MMP-2 (unknown origin) by colorimetric assay 31740054
Collagenase 3 IC50 = 280.0 nM 6.55 Inhibition of MMP-13 (unknown origin) by colorimetric assay 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