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Compound Detail

CHEMBL4798474

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C=CCc1ccc(OCCCCCc2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)c(-c2ccc(O)c(CC=C)c2)c1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798474
Phase Preclinical
Structure Type MOL
InChI Key VAVTUWCNGJJSAF-UHFFFAOYSA-N
Parent Compound CHEMBL4804069
Active Moiety CHEMBL4804069
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

670.8
MW (Da)
8.72
ALogP
6
HBA
1
HBD
70.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H44INO6
MW 797.73
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness 0.94

Activity Summary

IC50 6 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.8 5.8 1590.0 1
A2780
CHEMBL614004
 IC50 5.8 5.8 1590.0 1
HepG2
CHEMBL395
 IC50 5.63 5.63 2320.0 1
A549
CHEMBL392
 IC50 5.54 5.54 2900.0 1
L02
CHEMBL4296457
 IC50 5.52 5.52 3040.0 1
PANC-1
CHEMBL614139
 IC50 5.49 5.49 3240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 1590.0 nM 5.8 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 32996316
PC-3 IC50 = 1590.0 nM 5.8 Antiproliferative activity against human PC-3 cells assessed as reduction in cel... 32996316
HepG2 IC50 = 2320.0 nM 5.63 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 32996316
A549 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human A549 cells assessed as reduction in cel... 32996316
L02 IC50 = 3040.0 nM 5.52 Antiproliferative activity against human L02 cells assessed as reduction in cell... 32996316
PANC-1 IC50 = 3240.0 nM 5.49 Antiproliferative activity against human PANC1 cells assessed as reduction in ce... 32996316

Literature References

PubMed DOI Target Context # Activities
32996316 10.1021/acs.jmedchem.0c00881 HepG2 2
32996316 10.1021/acs.jmedchem.0c00881 A549 1
32996316 10.1021/acs.jmedchem.0c00881 A2780 1
32996316 10.1021/acs.jmedchem.0c00881 HT-29 1
32996316 10.1021/acs.jmedchem.0c00881 PANC-1 1
32996316 10.1021/acs.jmedchem.0c00881 PC-3 1
32996316 10.1021/acs.jmedchem.0c00881 L02 1

Data from ChEMBL 36 via Core Engine