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Compound Detail

CHEMBL5428490

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

Basic Information

ChEMBL ID CHEMBL5428490
Phase Preclinical
Structure Type MOL
InChI Key DHCHGNMEXOCTGJ-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
6.17
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H17F4N3O
MW 451.42
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.72

Activity Summary

IC50 9 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 5.96 5.96 1100.0 1
HGC-27
CHEMBL1075463
 IC50 5.51 5.51 3090.0 1
HepG2
CHEMBL395
 IC50 5.36 5.36 4340.0 1
RKO
CHEMBL614879
 IC50 5.31 5.31 4920.0 1
HT-29
CHEMBL384
 IC50 5.15 5.15 7010.0 1
SK-HEP1
CHEMBL614912
 IC50 4.94 4.94 11570.0 1
SW480
CHEMBL612544
 IC50 4.92 4.92 12020.0 1
HL-60
CHEMBL383
 IC50 4.55 4.55 28200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 35728506
HGC-27 IC50 = 3090.0 nM 5.51 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 35728506
HepG2 IC50 = 4340.0 nM 5.36 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 35728506
RKO IC50 = 4920.0 nM 5.31 Antiproliferative activity against human RKO cells assessed as inhibition of cel... 35728506
HT-29 IC50 = 7010.0 nM 5.15 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 35728506
SK-HEP1 IC50 = 11570.0 nM 4.94 Antiproliferative activity against human SK-HEP1 cells assessed as inhibition of... 35728506
SW480 IC50 = 12020.0 nM 4.92 Antiproliferative activity against human SW480 cells assessed as inhibition of c... 35728506
HL-60 IC50 = 28200.0 nM 4.55 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 35728506

Literature References

PubMed DOI Target Context # Activities
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