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Compound Detail

CHEMBL2297363

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COc1cc(/C=C2\CNC/C(=C\c3cc(OC)cc(OC)c3)C2=O)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2297363
Phase Preclinical
Structure Type MOL
InChI Key GRJGVIBUFAPUPZ-QJZPKIEXSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
3.36
ALogP
6
HBA
1
HBD
66.0
PSA (Ų)
0.76
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 C23H25NO5
MW 395.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.03

Activity Summary

IC50 4 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 6.7 6.61 200.0 2
L1210
CHEMBL386
 IC50 6.52 6.52 300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 200.0 nM 6.7 Antiproliferative activity against mouse B16 cells assessed as cell growth inhib... 32172081
L1210 IC50 = 300.0 nM 6.52 Cytotoxicity against Mus musculus (mouse) L1210 cells assessed as growth inhibit... -
B16 IC50 = 300.0 nM 6.52 Cytotoxicity against Mus musculus (mouse) B16 cells assessed as growth inhibitio... -
L1210 IC50 = 300.0 nM 6.52 Antiproliferative activity against mouse L1210 cells assessed as inhibition of c... 32172081

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0557-9 L1210 1
- 10.1007/s00044-013-0557-9 B16 1
32172081 10.1016/j.ejmech.2020.112177 B16 1
32172081 10.1016/j.ejmech.2020.112177 L1210 1

Data from ChEMBL 36 via Core Engine