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Compound Detail

CHEMBL5590468

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FC(F)(F)c1ccc(-c2nc3c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ncnc3n2C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590468
Phase Preclinical
Structure Type MOL
InChI Key OPFDKCQVEWACTA-UHFFFAOYSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

560.5
MW (Da)
6.97
ALogP
6
HBA
0
HBD
50.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26F6N6
MW 560.55
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.13

Activity Summary

IC50 14 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.35 5.35 4500.0 1
MCF7
CHEMBL387
 IC50 5.21 5.21 6100.0 1
HepG2
CHEMBL395
 IC50 5.18 5.18 6600.0 1
Huh-7
CHEMBL614039
 IC50 5.03 5.03 9300.0 1
Hep 3B2
CHEMBL4296437
 IC50 4.99 4.99 10300.0 1
HCT-116
CHEMBL394
 IC50 4.97 4.97 10800.0 1
SNU-182
CHEMBL4296495
 IC50 4.79 4.79 16400.0 1
SNU-475
CHEMBL1075586
 IC50 4.77 4.77 17000.0 1
SNU-398
CHEMBL614454
 IC50 4.72 4.72 19000.0 1
Mahlavu
CHEMBL4296473
 IC50 4.7 4.7 19800.0 1
SNU-423
CHEMBL1075584
 IC50 4.6 4.6 24900.0 1
SNU-449
CHEMBL1075585
 IC50 4.22 4.22 60600.0 1
SNU-387
CHEMBL1075583
 IC50 4.01 4.01 98700.0 1
PLC
CHEMBL613522
 IC50 4.0 4.0 99100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4500.0 nM 5.35 Cytotoxicity against human FOCUS cells assessed as cell growth inhibition incuba... 38688437
MCF7 IC50 = 6100.0 nM 5.21 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 38688437
HepG2 IC50 = 6600.0 nM 5.18 Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba... 38688437
Huh-7 IC50 = 9300.0 nM 5.03 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 38688437
Hep 3B2 IC50 = 10300.0 nM 4.99 Cytotoxicity against human Hep3B cells assessed as cell growth inhibition incuba... 38688437
HCT-116 IC50 = 10800.0 nM 4.97 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 38688437
SNU-182 IC50 = 16400.0 nM 4.79 Cytotoxicity against human SNU-182 cells assessed as cell growth inhibition incu... 38688437
SNU-475 IC50 = 17000.0 nM 4.77 Cytotoxicity against human SNU-475 cells assessed as cell growth inhibition by S... 38688437
SNU-398 IC50 = 19000.0 nM 4.72 Cytotoxicity against human SNU-398 cells assessed as cell growth inhibition incu... 38688437
Mahlavu IC50 = 19800.0 nM 4.7 Cytotoxicity against human Mahlavu cells assessed as cell growth inhibition incu... 38688437
SNU-423 IC50 = 24900.0 nM 4.6 Cytotoxicity against human SNU-423 cells assessed as cell growth inhibition incu... 38688437
SNU-449 IC50 = 60600.0 nM 4.22 Cytotoxicity against human SNU-449 cells assessed as cell growth inhibition incu... 38688437
SNU-387 IC50 = 98700.0 nM 4.01 Cytotoxicity against human SNU-387 cells assessed as cell growth inhibition incu... 38688437
PLC IC50 = 99100.0 nM 4.0 Cytotoxicity against human PLC cells assessed as cell growth inhibition incubate... 38688437

Literature References

PubMed DOI Target Context # Activities
38688437 10.1016/j.bmcl.2024.129775 Huh-7 1
38688437 10.1016/j.bmcl.2024.129775 HCT-116 1
38688437 10.1016/j.bmcl.2024.129775 MCF7 1
38688437 10.1016/j.bmcl.2024.129775 Hep 3B2 1
38688437 10.1016/j.bmcl.2024.129775 HepG2 1
38688437 10.1016/j.bmcl.2024.129775 PLC 1
38688437 10.1016/j.bmcl.2024.129775 Mahlavu 1
38688437 10.1016/j.bmcl.2024.129775 Unchecked 1
38688437 10.1016/j.bmcl.2024.129775 SNU-475 1
38688437 10.1016/j.bmcl.2024.129775 SNU-182 1
38688437 10.1016/j.bmcl.2024.129775 SNU-387 1
38688437 10.1016/j.bmcl.2024.129775 SNU-398 1
38688437 10.1016/j.bmcl.2024.129775 SNU-423 1
38688437 10.1016/j.bmcl.2024.129775 SNU-449 1

Data from ChEMBL 36 via Core Engine