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Compound Detail

CHEMBL5591318

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Fc1ccc(-c2nc3c(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)ncnc3n2C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5591318
Phase Preclinical
Structure Type MOL
InChI Key YZYQDNITXDUWPF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

511.4
MW (Da)
6.38
ALogP
6
HBA
0
HBD
50.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25Cl2FN6
MW 511.43
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.53

Activity Summary

IC50 2 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 4.52 4.52 30000.0 1
HCT-116
CHEMBL394
 IC50 4.3 4.3 50600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 30000.0 nM 4.52 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 38688437
HCT-116 IC50 = 50600.0 nM 4.3 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 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

Data from ChEMBL 36 via Core Engine