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Compound Detail

CHEMBL4755958

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C/C=C/C(=O)Oc1cc2c(cc1I)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]2NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4755958
Phase Preclinical
Structure Type MOL
InChI Key FQYUULOEZFJOOY-DKFQHHCZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

551.4
MW (Da)
4.59
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26INO6
MW 551.38
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.69

Activity Summary

IC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW-620
CHEMBL612262
 IC50 8.4 8.4 4.0 1
Raji
CHEMBL614628
 IC50 6.86 6.86 139.0 1
COLO357
CHEMBL614778
 IC50 6.79 6.79 161.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW-620 IC50 = 4.0 nM 8.4 Antiproliferative activity against human SW-620 cells assessed as reduction in c... 32827941
Raji IC50 = 139.0 nM 6.86 Antiproliferative activity against human Raji cells assessed as reduction in cel... 32827941
COLO357 IC50 = 161.0 nM 6.79 Antiproliferative activity against human COLO357 cells assessed as reduction in ... 32827941

Literature References

PubMed DOI Target Context # Activities
32827941 10.1016/j.ejmech.2020.112724 COLO357 1
32827941 10.1016/j.ejmech.2020.112724 SW-620 1
32827941 10.1016/j.ejmech.2020.112724 HEK293 1
32827941 10.1016/j.ejmech.2020.112724 Raji 1

Data from ChEMBL 36 via Core Engine