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Compound Detail

CHEMBL197585

DATELLIPTIUM
🧪 Phase II
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🧪 Phase II
CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197585
Name DATELLIPTIUM
Phase Phase II
Structure Type MOL
InChI Key NGOHTJBYABHJKF-UHFFFAOYSA-O

Known Names

Datelliptium cation Datelliptium ion
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
2
Known Names

Molecular Properties

362.5
MW (Da)
4.43
ALogP
2
HBA
2
HBD
43.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -ium

Extended Properties

Molecular Formula C23H28N3O+
MW 362.50
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness 0.45

Activity Summary

IC50 4 meas. best 8.0
Kd 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 8.0 7.2175 10.0 4
quadruplex DNA
CHEMBL3832742
 Kd 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mast/stem cell growth factor receptor Kit IC50 = 10.0 nM 8.0 Inhibitory concentration against IL-3 independent Ba/F3 Kit cell line with SCF (... 16190746
Mast/stem cell growth factor receptor Kit IC50 = 10.0 nM 8.0 Inhibitory concentration against IL-3 independent Ba/F3 Kit D816V cell line 16190746
Mast/stem cell growth factor receptor Kit IC50 = 300.0 nM 6.52 Inhibitory concentration against c-Kit D816V type expressed in recombinant bacul... 16190746
Mast/stem cell growth factor receptor Kit IC50 = 450.0 nM 6.35 Inhibitory concentration against c-Kit wild type expressed in recombinant baculo... 16190746
quadruplex DNA Kd = 1400.0 nM 5.85 Binding affinity to 5' FAM/3' TAMRA (G4C2)8 G-quadruplex DNA (unknown origin) by... 31926785

Literature References

PubMed DOI Target Context # Activities
16190746 10.1021/jm050231m Mast/stem cell growth factor receptor Kit 4
31926785 10.1016/j.bmcl.2019.126942 quadruplex DNA 1

Data from ChEMBL 36 via Core Engine