Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5401775

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1c2cc(F)ccc2N(c2cccc(F)c2)C2c3[nH]c4ccccc4c3CCN12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5401775
Phase Preclinical
Structure Type MOL
InChI Key DZDTUGJLJYIASD-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
5.29
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17F2N3O
MW 401.42
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.58

Activity Summary

IC50 10 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 6.77 6.77 170.0 1
MGC-803
CHEMBL3706566
 IC50 6.06 6.06 870.0 1
SGC-7901
CHEMBL614909
 IC50 6.05 6.05 890.0 1
HGC-27
CHEMBL1075463
 IC50 5.68 5.68 2080.0 1
HepG2
CHEMBL395
 IC50 5.55 5.55 2810.0 1
RKO
CHEMBL614879
 IC50 5.5 5.5 3140.0 1
HT-29
CHEMBL384
 IC50 5.49 5.49 3230.0 1
SK-HEP1
CHEMBL614912
 IC50 5.11 5.11 7710.0 1
U-87 MG
CHEMBL614247
 IC50 4.78 4.78 16440.0 1
HL-60
CHEMBL383
 IC50 4.38 4.38 41660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 170.0 nM 6.77 Antiproliferative activity against human SW480 cells assessed as inhibition of c... 35728506
MGC-803 IC50 = 870.0 nM 6.06 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 35728506
SGC-7901 IC50 = 890.0 nM 6.05 Antiproliferative activity against human SGC-7901 cells assessed as inhibition o... 35728506
HGC-27 IC50 = 2080.0 nM 5.68 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 35728506
HepG2 IC50 = 2810.0 nM 5.55 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 35728506
RKO IC50 = 3140.0 nM 5.5 Antiproliferative activity against human RKO cells assessed as inhibition of cel... 35728506
HT-29 IC50 = 3230.0 nM 5.49 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 35728506
SK-HEP1 IC50 = 7710.0 nM 5.11 Antiproliferative activity against human SK-HEP1 cells assessed as inhibition of... 35728506
U-87 MG IC50 = 16440.0 nM 4.78 Antiproliferative activity against human U-87 MG cells assessed as inhibition of... 35728506
HL-60 IC50 = 41660.0 nM 4.38 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