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Compound Detail

CHEMBL5089863

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O=C1c2ccccc2N(c2cccc(Cl)c2)C2c3[nH]c4ccccc4c3CCN12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089863
Phase Preclinical
Structure Type MOL
InChI Key AVABDUZGKTZSBC-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

399.9
MW (Da)
5.67
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.45
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 C24H18ClN3O
MW 399.88
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.49

Activity Summary

IC50 9 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 5.98 5.98 1050.0 1
HGC-27
CHEMBL1075463
 IC50 5.64 5.535 2270.0 2
GES1
CHEMBL4296415
 IC50 5.64 5.63 2270.0 2
SGC-7901
CHEMBL614909
 IC50 5.63 5.63 2330.0 1
MCF7
CHEMBL387
 IC50 5.62 5.62 2380.0 1
HT-29
CHEMBL384
 IC50 5.09 5.09 8180.0 1
A549
CHEMBL392
 IC50 5.06 5.06 8760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 1050.0 nM 5.98 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34774339
HGC-27 IC50 = 2270.0 nM 5.64 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 34774339
GES1 IC50 = 2270.0 nM 5.64 Antiproliferative activity against human GES1 cells assessed as inhibition of ce... 34990980
SGC-7901 IC50 = 2330.0 nM 5.63 Antiproliferative activity against human SGC-7901 cells assessed as reduction in... 34774339
GES1 IC50 = 2380.0 nM 5.62 Antiproliferative activity against human GES1 cells assessed as reduction in cel... 34774339
MCF7 IC50 = 2380.0 nM 5.62 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34990980
HGC-27 IC50 = 3680.0 nM 5.43 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 34990980
HT-29 IC50 = 8180.0 nM 5.09 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 34990980
A549 IC50 = 8760.0 nM 5.06 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 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
34990980 10.1016/j.bmc.2021.116595 DNA topoisomerase 1 1
34990980 10.1016/j.bmc.2021.116595 DNA topoisomerase II 1

Data from ChEMBL 36 via Core Engine