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Compound Detail

CHEMBL4073668

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C=CCOc1c(C(C)C)ccc2c1C(=O)C[C@H]1C3=C(CC[C@]21C)C(=O)OC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4073668
Phase Preclinical
Structure Type MOL
InChI Key MXCONSQSVVOZKH-FDDCHVKYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
4.48
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O4
MW 366.46
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.82

Activity Summary

IC50 2 meas. best 4.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 4.08 4.08 82350.0 1
PC-3
CHEMBL390
 IC50 4.01 4.01 98340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 82350.0 nM 4.08 Cytotoxic activity against human SKOV3 cells assessed as reduction in cell viabi... 28011223
PC-3 IC50 = 98340.0 nM 4.01 Cytotoxic activity against human PC3 cells assessed as reduction in cell viabili... 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