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Compound Detail

CHEMBL4288205

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CCCCCCCCCC(C)C1OCc2c(/C=C/C(C)=O)nc(C)c(O)c2CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288205
Phase Preclinical
Structure Type MOL
InChI Key AXNZJCUMZUESBY-BUHFOSPRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.6
MW (Da)
5.85
ALogP
5
HBA
1
HBD
68.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H37NO4
MW 403.56
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.94

Activity Summary

IC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.85 5.85 1400.0 1
MCF7
CHEMBL387
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 1400.0 nM 5.85 Antiproliferative activity against human HEK293 cells after 72 hrs by MTT assay 30429098
MCF7 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30429098

Literature References

PubMed DOI Target Context # Activities
30429098 10.1016/j.bmc.2018.10.031 HEK293 1
30429098 10.1016/j.bmc.2018.10.031 MCF7 1

Data from ChEMBL 36 via Core Engine