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Compound Detail

CHEMBL4070993

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C=C1[C@@H]2CC(=O)c3c(ccc(C(C)C)c3OC)[C@@]2(C)CC[C@@]1(O)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070993
Phase Preclinical
Structure Type MOL
InChI Key LAOWDZCIEOFGTF-ZLGUVYLKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
3.35
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28O4
MW 344.45
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.87

Activity Summary

IC50 3 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.6 4.6 24960.0 1
PC-3
CHEMBL390
 IC50 4.57 4.57 27210.0 1
SK-OV-3
CHEMBL614925
 IC50 4.22 4.22 59560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 24960.0 nM 4.6 Cytotoxic activity against human A549 cells assessed as reduction in cell viabil... 28011223
PC-3 IC50 = 27210.0 nM 4.57 Cytotoxic activity against human PC3 cells assessed as reduction in cell viabili... 28011223
SK-OV-3 IC50 = 59560.0 nM 4.22 Cytotoxic activity against human SKOV3 cells assessed as reduction in cell viabi... 28011223

Literature References

PubMed DOI Target Context # Activities
28011223 10.1016/j.bmcl.2016.12.032 SK-OV-3 1
28011223 10.1016/j.bmcl.2016.12.032 PC-3 1
28011223 10.1016/j.bmcl.2016.12.032 A549 1

Data from ChEMBL 36 via Core Engine