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Compound Detail

CHEMBL377870

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COc1ccc(/C=C/C(=O)NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377870
Phase Preclinical
Structure Type MOL
InChI Key GNLOMWQKOAULSY-MKICQXMISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
3.09
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO6
MW 397.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.14

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 2200.0 nM 5.66 Cytotoxicity against human LNCaP cell line 16789753

Literature References

PubMed DOI Target Context # Activities
16789753 10.1021/jm051043z PC-3 2
16789753 10.1021/jm051043z LNCaP 1

Data from ChEMBL 36 via Core Engine