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Compound Detail

CHEMBL4469148

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CCCCCCC(=O)Oc1ccccc1-c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4469148
Phase Preclinical
Structure Type MOL
InChI Key FZNNNNWTSRADFO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
5.71
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO2
MW 321.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.25

Activity Summary

EC50 2 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 4.54 4.54 29000.0 1
U-251
CHEMBL615022
 EC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 29000.0 nM 4.54 Antiproliferative activity against human IN1528 cells after 72 hrs by sulforhoda... 30568753
U-251 EC50 = 38000.0 nM 4.42 Antiproliferative activity against human U251MG cells after 72 hrs by sulforhoda... 30568753

Literature References

PubMed DOI Target Context # Activities
30568753 10.1039/C8MD00436F Unchecked 2
30568753 10.1039/C8MD00436F U-251 1

Data from ChEMBL 36 via Core Engine