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Compound Detail

CHEMBL4451398

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O=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccccc1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451398
Phase Preclinical
Structure Type MOL
InChI Key GZQAOYGYTNRRNP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

494.3
MW (Da)
4.70
ALogP
5
HBA
1
HBD
98.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19IN2O5
MW 494.29
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.75

Activity Summary

IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WI-38
CHEMBL614391
 IC50 6.4 6.4 396.0 1
MCF7
CHEMBL387
 IC50 6.21 6.21 619.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WI-38 IC50 = 396.0 nM 6.4 Cytotoxicity against human WI38 cells assessed as cell growth inhibition incubat... 30826510
MCF7 IC50 = 619.0 nM 6.21 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 30826510

Literature References

PubMed DOI Target Context # Activities
30826510 10.1016/j.ejmech.2019.02.051 WI-38 2
30826510 10.1016/j.ejmech.2019.02.051 MCF7 1
30826510 10.1016/j.ejmech.2019.02.051 Unchecked 1

Data from ChEMBL 36 via Core Engine