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Compound Detail

CHEMBL5085517

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Cc1cccc(N2c3ccccc3C(=O)N3CCc4c([nH]c5ccccc45)C32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5085517
Phase Preclinical
Structure Type MOL
InChI Key DKIFZZZQXQHQKQ-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
5.33
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N3O
MW 379.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.40

Activity Summary

IC50 7 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 5.59 5.59 2580.0 1
HGC-27
CHEMBL1075463
 IC50 5.31 5.045 4920.0 2
GES1
CHEMBL4296415
 IC50 5.31 5.135 4920.0 2
SGC-7901
CHEMBL614909
 IC50 5.3 5.3 5040.0 1
MCF7
CHEMBL387
 IC50 4.96 4.96 10900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 2580.0 nM 5.59 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34774339
HGC-27 IC50 = 4920.0 nM 5.31 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 34774339
GES1 IC50 = 4920.0 nM 5.31 Antiproliferative activity against human GES1 cells assessed as inhibition of ce... 34990980
SGC-7901 IC50 = 5040.0 nM 5.3 Antiproliferative activity against human SGC-7901 cells assessed as reduction in... 34774339
GES1 IC50 = 10900.0 nM 4.96 Antiproliferative activity against human GES1 cells assessed as reduction in cel... 34774339
MCF7 IC50 = 10900.0 nM 4.96 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34990980
HGC-27 IC50 = 16700.0 nM 4.78 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 34990980

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
34990980 10.1016/j.bmc.2021.116595 GES1 1
34990980 10.1016/j.bmc.2021.116595 HGC-27 1
34990980 10.1016/j.bmc.2021.116595 HT-29 1
34990980 10.1016/j.bmc.2021.116595 HepG2 1
34990980 10.1016/j.bmc.2021.116595 A549 1
34990980 10.1016/j.bmc.2021.116595 MCF7 1

Data from ChEMBL 36 via Core Engine