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Compound Detail

CHEMBL4454274

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CCCCCCCCc1ccc([C@H]2CCN(C(C)=O)[C@@H]2CO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454274
Phase Preclinical
Structure Type MOL
InChI Key ZNSRXOGRGJPXLW-NHCUHLMSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

331.5
MW (Da)
4.29
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33NO2
MW 331.50
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.45

Activity Summary

IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
FL5.12
CHEMBL4296414
 IC50 4.4 4.4 39700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
FL5.12 IC50 = 39700.0 nM 4.4 Cytotoxicity against mouse FL5.12A cells after 48 hrs by DAPI staining-based flo... 27475534

Literature References

PubMed DOI Target Context # Activities
27475534 10.1016/j.bmc.2016.07.038 FL5.12 3

Data from ChEMBL 36 via Core Engine