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Compound Detail

CHEMBL4277684

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C#Cc1cn([C@@H]2O[C@H](CO)[C@](O)(C#C)[C@H]2O)c2ncnc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277684
Phase Preclinical
Structure Type MOL
InChI Key LXGXXQZJRIIGQV-VNLRXTSXSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
-1.39
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N4O4
MW 314.30
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.64

Activity Summary

IC50 3 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 63000.0 nM 4.2 Antiproliferative activity against human CEM cells after 72 hrs by Coulter count... 30098481

Literature References

PubMed DOI Target Context # Activities
30098481 10.1016/j.ejmech.2018.07.062 HeLa 1
30098481 10.1016/j.ejmech.2018.07.062 CCRF-CEM 1
30098481 10.1016/j.ejmech.2018.07.062 L1210 1

Data from ChEMBL 36 via Core Engine