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Compound Detail

CHEMBL5085481

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

Basic Information

ChEMBL ID CHEMBL5085481
Phase Preclinical
Structure Type MOL
InChI Key VONATDVATMYHAA-UHFFFAOYSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

417.9
MW (Da)
5.81
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.42
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 C24H17ClFN3O
MW 417.87
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.73

Activity Summary

IC50 12 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.11 6.11 770.0 2
SGC-7901
CHEMBL614909
 IC50 5.87 5.87 1360.0 2
HGC-27
CHEMBL1075463
 IC50 5.74 5.74 1810.0 2
HepG2
CHEMBL395
 IC50 5.43 5.43 3730.0 1
RKO
CHEMBL614879
 IC50 5.38 5.38 4200.0 1
SW480
CHEMBL612544
 IC50 5.35 5.35 4460.0 1
HT-29
CHEMBL384
 IC50 5.14 5.14 7210.0 1
U-87 MG
CHEMBL614247
 IC50 4.85 4.85 14070.0 1
HL-60
CHEMBL383
 IC50 4.81 4.81 15350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 770.0 nM 6.11 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34774339
MGC-803 IC50 = 770.0 nM 6.11 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 35728506
SGC-7901 IC50 = 1360.0 nM 5.87 Antiproliferative activity against human SGC-7901 cells assessed as reduction in... 34774339
SGC-7901 IC50 = 1360.0 nM 5.87 Antiproliferative activity against human SGC-7901 cells assessed as inhibition o... 35728506
HGC-27 IC50 = 1810.0 nM 5.74 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 34774339
HGC-27 IC50 = 1810.0 nM 5.74 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 35728506
HepG2 IC50 = 3730.0 nM 5.43 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 35728506
RKO IC50 = 4200.0 nM 5.38 Antiproliferative activity against human RKO cells assessed as inhibition of cel... 35728506
SW480 IC50 = 4460.0 nM 5.35 Antiproliferative activity against human SW480 cells assessed as inhibition of c... 35728506
HT-29 IC50 = 7210.0 nM 5.14 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 35728506
U-87 MG IC50 = 14070.0 nM 4.85 Antiproliferative activity against human U-87 MG cells assessed as inhibition of... 35728506
HL-60 IC50 = 15350.0 nM 4.81 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 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