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

CHEMBL5088009

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
COc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)C1N2c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088009
Phase Preclinical
Structure Type MOL
InChI Key HQGOTPWBKHIXKL-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
5.16
ALogP
3
HBA
1
HBD
48.6
PSA (Ų)
0.49
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20FN3O2
MW 413.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.51

Activity Summary

IC50 10 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 6.33 6.33 470.0 1
MGC-803
CHEMBL3706566
 IC50 6.32 6.32 480.0 2
SGC-7901
CHEMBL614909
 IC50 6.07 6.07 860.0 2
HGC-27
CHEMBL1075463
 IC50 5.64 5.64 2290.0 2
RKO
CHEMBL614879
 IC50 5.25 5.25 5560.0 1
HepG2
CHEMBL395
 IC50 5.1 5.1 7970.0 1
HL-60
CHEMBL383
 IC50 4.57 4.57 26880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 470.0 nM 6.33 Antiproliferative activity against human SW480 cells assessed as inhibition of c... 35728506
MGC-803 IC50 = 480.0 nM 6.32 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34774339
MGC-803 IC50 = 480.0 nM 6.32 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 35728506
SGC-7901 IC50 = 860.0 nM 6.07 Antiproliferative activity against human SGC-7901 cells assessed as reduction in... 34774339
SGC-7901 IC50 = 860.0 nM 6.07 Antiproliferative activity against human SGC-7901 cells assessed as inhibition o... 35728506
HGC-27 IC50 = 2290.0 nM 5.64 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 34774339
HGC-27 IC50 = 2290.0 nM 5.64 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 35728506
RKO IC50 = 5560.0 nM 5.25 Antiproliferative activity against human RKO cells assessed as inhibition of cel... 35728506
HepG2 IC50 = 7970.0 nM 5.1 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 35728506
HL-60 IC50 = 26880.0 nM 4.57 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