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Compound Detail

CHEMBL4845853

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C/C1=C/C=C/C(=O)N[C@@H](CO)C/C(C)=C/COCC/C=C/C(=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4845853
Phase Preclinical
Structure Type MOL
InChI Key TTWXVASVQLTSNM-HKWSNWGLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
2.24
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27NO4
MW 333.43
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 2.43

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 4.96 4.96 11100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 11100.0 nM 4.96 Antiproliferative activity against androgen-insensitive human DU-145 cells asses... 33753258

Literature References

PubMed DOI Target Context # Activities
33753258 10.1016/j.bmcl.2021.127970 PC-3 2
33753258 10.1016/j.bmcl.2021.127970 DU-145 2
33753258 10.1016/j.bmcl.2021.127970 LNCaP 1

Data from ChEMBL 36 via Core Engine