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Compound Detail

CHEMBL5079362

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O=C1c2cc(I)ccc2N(c2cccc(F)c2)C2c3[nH]c4ccccc4c3CCN12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5079362
Phase Preclinical
Structure Type MOL
InChI Key JACXJNXOIHUXIX-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

509.3
MW (Da)
5.76
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.33
QED
2
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17FIN3O
MW 509.32
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.82

Activity Summary

IC50 4 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.36 5.36 4400.0 1
U-87 MG
CHEMBL614247
 IC50 5.13 5.13 7320.0 1
HGC-27
CHEMBL1075463
 IC50 5.09 5.09 8060.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 4400.0 nM 5.36 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 35728506
U-87 MG IC50 = 7320.0 nM 5.13 Antiproliferative activity against human U-87 MG cells assessed as inhibition of... 35728506
HGC-27 IC50 = 8060.0 nM 5.09 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 34774339
HGC-27 IC50 = 8060.0 nM 5.09 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 35728506

Literature References

PubMed DOI Target Context # Activities
34774339 10.1016/j.ejmech.2021.113960 SGC-7901 1
34774339 10.1016/j.ejmech.2021.113960 MGC-803 1
34774339 10.1016/j.ejmech.2021.113960 HGC-27 1
34774339 10.1016/j.ejmech.2021.113960 GES1 1
34774339 10.1016/j.ejmech.2021.113960 DNA topoisomerase 1 1
35728506 10.1016/j.ejmech.2022.114530 SGC-7901 1
35728506 10.1016/j.ejmech.2022.114530 MGC-803 1
35728506 10.1016/j.ejmech.2022.114530 HGC-27 1
35728506 10.1016/j.ejmech.2022.114530 RKO 1
35728506 10.1016/j.ejmech.2022.114530 HT-29 1
35728506 10.1016/j.ejmech.2022.114530 HepG2 1
35728506 10.1016/j.ejmech.2022.114530 SK-HEP1 1
35728506 10.1016/j.ejmech.2022.114530 HL-60 1
35728506 10.1016/j.ejmech.2022.114530 U-87 MG 1
35728506 10.1016/j.ejmech.2022.114530 SW480 1

Data from ChEMBL 36 via Core Engine