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Compound Detail

CHEMBL4644635

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Nc1nc2cc(-c3nn(C[C@@H]4CCCO4)c4ncnc(N)c34)ccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4644635
Phase Preclinical
Structure Type MOL
InChI Key NIIYHUNRXQLMBG-JTQLQIEISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
1.98
ALogP
9
HBA
2
HBD
130.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N7O2
MW 351.37
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.88

Activity Summary

EC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T98
CHEMBL4630778
 EC50 7.0 7.0 100.0 1
U-87 MG
CHEMBL614247
 EC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG EC50 = 100.0 nM 7.0 Antiproliferative activity against human U87 cells assessed as reduction in cell... 31787462
T98 EC50 = 100.0 nM 7.0 Antiproliferative activity against human T98 cells assessed as reduction in cell... 31787462

Literature References

PubMed DOI Target Context # Activities
31787462 10.1016/j.bmc.2019.115215 U-87 MG 2
31787462 10.1016/j.bmc.2019.115215 T98 2

Data from ChEMBL 36 via Core Engine