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Compound Detail

CHEMBL1951764

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CCCCCCCCCCCCC[C@@H](O)C[C@@H](O)[C@H](C)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1951764
Phase Preclinical
Structure Type MOL
InChI Key CILLLUONWCSDCK-RCCFBDPRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

301.5
MW (Da)
4.15
ALogP
3
HBA
3
HBD
66.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H39NO2
MW 301.52
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 1.14

Activity Summary

IC50 2 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.31 4.31 49300.0 1
LNCaP
CHEMBL612518
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 49300.0 nM 4.31 Cytotoxicity against human PC3 cells after 24 hrs by WST-1 assay 24900327
LNCaP IC50 = 50000.0 nM 4.3 Cytotoxicity against human LNCAP cells after 24 hrs by WST-1 assay 24900327

Literature References

PubMed DOI Target Context # Activities
24900327 10.1021/ml2000164 LNCaP 1
24900327 10.1021/ml2000164 PC-3 1
24900327 10.1021/ml2000164 Mus musculus 1

Data from ChEMBL 36 via Core Engine