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Compound Detail

CHEMBL5612195

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5612195
Phase Preclinical
Structure Type MOL
InChI Key QILNNZJGRYNYJV-QFIPXVFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
1.27
ALogP
9
HBA
2
HBD
125.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N3O6
MW 421.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.99

Activity Summary

IC50 1 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DEL
CHEMBL2366186
 IC50 9.15 9.15 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DEL IC50 = 0.7 nM 9.15 Cytotoxicity against human DEL cells assessed as inhibition of cell growth incub... 39068862

Literature References

PubMed DOI Target Context # Activities
39068862 10.1016/j.ejmech.2024.116709 DEL 1

Data from ChEMBL 36 via Core Engine