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Compound Detail

CHEMBL1164281

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CN(C)CCNC(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1164281
Phase Preclinical
Structure Type MOL
InChI Key HYLHQILTRYTGBH-ZCXUNETKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
1.95
ALogP
5
HBA
3
HBD
90.5
PSA (Ų)
0.71
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 C21H20N4O3
MW 376.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2300.0 nM 5.64 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