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Compound Detail

CHEMBL2237905

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COc1ccc(C2CC(c3cccc4ccccc34)=NN2C(C)=O)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2237905
Phase Preclinical
Structure Type MOL
InChI Key OEZRKRHLSMETFT-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
4.56
ALogP
5
HBA
0
HBD
60.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O4
MW 404.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.46

Activity Summary

IC50 4 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.91 5.91 1220.0 1
HEp-2
CHEMBL614735
 IC50 5.89 5.89 1290.0 1
IMR-32
CHEMBL614585
 IC50 5.75 5.75 1790.0 1
OVCAR
CHEMBL614212
 IC50 5.7 5.7 1980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 1220.0 nM 5.91 Cytotoxicity against Homo sapiens (human) PC3 cells after 48 hr by SRB assay -
HEp-2 IC50 = 1290.0 nM 5.89 Cytotoxicity against Homo sapiens (human) Hep2 cells after 48 hr by SRB assay -
IMR-32 IC50 = 1790.0 nM 5.75 Cytotoxicity against Homo sapiens (human) IMR32 cells after 48 hr by SRB assay -
OVCAR IC50 = 1980.0 nM 5.7 Cytotoxicity against Homo sapiens (human) OVCAR cells after 48 hr by SRB assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9824-9 HEp-2 1
- 10.1007/s00044-011-9824-9 IMR-32 1
- 10.1007/s00044-011-9824-9 OVCAR 1
- 10.1007/s00044-011-9824-9 PC-3 1

Data from ChEMBL 36 via Core Engine