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Compound Detail

CHEMBL1165713

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O=C1Nc2ccc(C(=O)N(CCO)CCO)cc2/C1=C1/Nc2ccccc2/C1=N\O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1165713
Phase Preclinical
Structure Type MOL
InChI Key CUWFFJOWOYLBHS-FTCCNZMVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
1.08
ALogP
7
HBA
5
HBD
134.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O5
MW 408.41
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 5900.0 nM 5.23 Antiproliferative activity against human LXFL 529L cells after 3 days by sulforh... 20488718

Literature References

PubMed DOI Target Context # Activities
20488718 10.1016/j.bmc.2010.04.066 No relevant target 1
20488718 10.1016/j.bmc.2010.04.066 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine