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Compound Detail

CHEMBL5082035

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Cc1ccc2c(c1)N(c1cccc(F)c1)C1c3[nH]c4ccccc4c3CCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5082035
Phase Preclinical
Structure Type MOL
InChI Key KZUWKASZTJBAKA-UHFFFAOYSA-N
4
Targets
6
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 -0.66

Activity Summary

IC50 6 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.1 6.1 800.0 2
HGC-27
CHEMBL1075463
 IC50 5.33 5.33 4730.0 2
RKO
CHEMBL614879
 IC50 5.04 5.04 9120.0 1
SW480
CHEMBL612544
 IC50 4.97 4.97 10680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 800.0 nM 6.1 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34774339
MGC-803 IC50 = 800.0 nM 6.1 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 35728506
HGC-27 IC50 = 4730.0 nM 5.33 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 34774339
HGC-27 IC50 = 4730.0 nM 5.33 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 35728506
RKO IC50 = 9120.0 nM 5.04 Antiproliferative activity against human RKO cells assessed as inhibition of cel... 35728506
SW480 IC50 = 10680.0 nM 4.97 Antiproliferative activity against human SW480 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