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Compound Detail

CHEMBL5089162

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Cc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)C1N2c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089162
Phase Preclinical
Structure Type MOL
InChI Key JMNWHHFTHJHBSV-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
15
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

Molecule Type Unknown
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 -0.61

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
SGC-7901
CHEMBL614909
 IC50 6.16 6.16 690.0 2
MGC-803
CHEMBL3706566
 IC50 6.09 6.09 810.0 2
HGC-27
CHEMBL1075463
 IC50 5.6 5.6 2530.0 2
HepG2
CHEMBL395
 IC50 5.32 5.32 4830.0 1
RKO
CHEMBL614879
 IC50 5.21 5.21 6190.0 1
HL-60
CHEMBL383
 IC50 4.77 4.77 16990.0 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
SGC-7901 IC50 = 690.0 nM 6.16 Antiproliferative activity against human SGC-7901 cells assessed as reduction in... 34774339
SGC-7901 IC50 = 690.0 nM 6.16 Antiproliferative activity against human SGC-7901 cells assessed as inhibition o... 35728506
MGC-803 IC50 = 810.0 nM 6.09 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34774339
MGC-803 IC50 = 810.0 nM 6.09 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 35728506
HGC-27 IC50 = 2530.0 nM 5.6 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 34774339
HGC-27 IC50 = 2530.0 nM 5.6 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 35728506
HepG2 IC50 = 4830.0 nM 5.32 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 35728506
RKO IC50 = 6190.0 nM 5.21 Antiproliferative activity against human RKO cells assessed as inhibition of cel... 35728506
HL-60 IC50 = 16990.0 nM 4.77 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