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Compound Detail

CHEMBL5594130

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

Basic Information

ChEMBL ID CHEMBL5594130
Phase Preclinical
Structure Type MOL
InChI Key KNOCDHMIJWVUQN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

527.0
MW (Da)
6.61
ALogP
6
HBA
0
HBD
50.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26ClF3N6
MW 526.99
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.40

Activity Summary

IC50 2 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.24 4.24 57900.0 1
Huh-7
CHEMBL614039
 IC50 4.21 4.21 61400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 57900.0 nM 4.24 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 38688437
Huh-7 IC50 = 61400.0 nM 4.21 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 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