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Compound Detail

CHEMBL5396395

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Cc1cccc2c1N(c1cccc(F)c1)C1c3[nH]c4ccccc4c3CCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5396395
Phase Preclinical
Structure Type MOL
InChI Key JEIRFFJIKFUZIN-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
5.46
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20FN3O
MW 397.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.65

Activity Summary

IC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 6.7 6.7 200.0 1
HGC-27
CHEMBL1075463
 IC50 6.38 6.38 420.0 1
MGC-803
CHEMBL3706566
 IC50 6.38 6.38 420.0 1
SGC-7901
CHEMBL614909
 IC50 5.81 5.81 1550.0 1
SK-HEP1
CHEMBL614912
 IC50 5.74 5.74 1830.0 1
RKO
CHEMBL614879
 IC50 5.47 5.47 3370.0 1
HepG2
CHEMBL395
 IC50 5.2 5.2 6330.0 1
HL-60
CHEMBL383
 IC50 4.63 4.63 23590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 200.0 nM 6.7 Antiproliferative activity against human SW480 cells assessed as inhibition of c... 35728506
MGC-803 IC50 = 420.0 nM 6.38 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 35728506
HGC-27 IC50 = 420.0 nM 6.38 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 35728506
SGC-7901 IC50 = 1550.0 nM 5.81 Antiproliferative activity against human SGC-7901 cells assessed as inhibition o... 35728506
SK-HEP1 IC50 = 1830.0 nM 5.74 Antiproliferative activity against human SK-HEP1 cells assessed as inhibition of... 35728506
RKO IC50 = 3370.0 nM 5.47 Antiproliferative activity against human RKO cells assessed as inhibition of cel... 35728506
HepG2 IC50 = 6330.0 nM 5.2 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 35728506
HL-60 IC50 = 23590.0 nM 4.63 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