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Compound Detail

CHEMBL4291736

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C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(-c3ccco3)c3c(N)ncnc32)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291736
Phase Preclinical
Structure Type MOL
InChI Key ABIHUKRBWVKQSE-VGOVLVCLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.3
MW (Da)
-0.11
ALogP
9
HBA
4
HBD
139.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N4O5
MW 356.34
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.40

Activity Summary

IC50 3 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.85 4.85 14000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.77 4.77 17000.0 1
L1210
CHEMBL386
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 14000.0 nM 4.85 Antiproliferative activity against human HeLa cells after 72 hrs by Coulter coun... 30098481
CCRF-CEM IC50 = 17000.0 nM 4.77 Antiproliferative activity against human CEM cells after 72 hrs by Coulter count... 30098481
L1210 IC50 = 30000.0 nM 4.52 Antiproliferative activity against mouse L1210 cells after 48 hrs by Coulter cou... 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