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Compound Detail

CHEMBL5592562

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Cc1ccc(N2CCN(c3ncnc4c3nc(-c3ccc(C(F)(F)F)cc3)n4C3CCCC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5592562
Phase Preclinical
Structure Type MOL
InChI Key XQHWISIPGKLPKS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
6.26
ALogP
6
HBA
0
HBD
50.1
PSA (Ų)
0.33
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29F3N6
MW 506.58
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.32

Activity Summary

IC50 3 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 4.79 4.79 16100.0 1
MCF7
CHEMBL387
 IC50 4.52 4.52 30100.0 1
HCT-116
CHEMBL394
 IC50 4.33 4.33 46200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 16100.0 nM 4.79 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 38688437
MCF7 IC50 = 30100.0 nM 4.52 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 38688437
HCT-116 IC50 = 46200.0 nM 4.33 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