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Compound Detail

CHEMBL2297364

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COc1cc(OC)c(/C=C2\CNC/C(=C\c3c(OC)cc(OC)cc3OC)C2=O)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2297364
Phase Preclinical
Structure Type MOL
InChI Key QKILSFDOFPKYAS-BGPOSVGRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
3.38
ALogP
8
HBA
1
HBD
84.5
PSA (Ų)
0.61
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 C25H29NO7
MW 455.51
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.06

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 6.7 6.7 200.0 1
L1210
CHEMBL386
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 200.0 nM 6.7 Cytotoxicity against Mus musculus (mouse) B16 cells assessed as growth inhibitio... -
L1210 IC50 = 1100.0 nM 5.96 Cytotoxicity against Mus musculus (mouse) L1210 cells assessed as growth inhibit... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0557-9 L1210 1
- 10.1007/s00044-013-0557-9 B16 1

Data from ChEMBL 36 via Core Engine