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Compound Detail

CHEMBL1163944

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CN(C)CCN(C)C(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1163944
Phase Preclinical
Structure Type MOL
InChI Key DLDAQGLALCJQGM-CULIEIDSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
2.29
ALogP
6
HBA
3
HBD
97.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O3
MW 405.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 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