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Compound Detail

CHEMBL4284380

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CCC(C)Oc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284380
Phase Preclinical
Structure Type MOL
InChI Key SHNNXCOMZKBYPM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
4.65
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22O5
MW 354.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.17

Activity Summary

IC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 4.96 4.96 10900.0 1
PC-3
CHEMBL390
 IC50 4.36 4.36 44200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 10900.0 nM 4.96 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
PC-3 IC50 = 44200.0 nM 4.36 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345

Literature References

PubMed DOI Target Context # Activities
30165345 10.1016/j.ejmech.2018.08.047 LNCaP 1
30165345 10.1016/j.ejmech.2018.08.047 DU-145 1
30165345 10.1016/j.ejmech.2018.08.047 PC-3 1

Data from ChEMBL 36 via Core Engine