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Compound Detail

CHEMBL4873398

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C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4CCC[C@]35C)[C@@H]1CC/C2=N\O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4873398
Phase Preclinical
Structure Type MOL
InChI Key FWXZOJLFUWLDQP-QQBCYPGXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
4.38
ALogP
3
HBA
1
HBD
45.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H29NO2
MW 303.45
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.42

Activity Summary

IC50 2 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.28 4.28 52700.0 1
WiDr
CHEMBL614647
 IC50 4.27 4.27 53400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 52700.0 nM 4.28 Anticancer activity against human HepG2 cells assessed as inhibition of cell pro... 34425478
WiDr IC50 = 53400.0 nM 4.27 Anticancer activity against human WiDr cells assessed as inhibition of cell prol... 34425478

Literature References

PubMed DOI Target Context # Activities
34425478 10.1016/j.bmc.2021.116360 PC-3 1
34425478 10.1016/j.bmc.2021.116360 WiDr 1
34425478 10.1016/j.bmc.2021.116360 NCI-H1299 1
34425478 10.1016/j.bmc.2021.116360 HepG2 1

Data from ChEMBL 36 via Core Engine