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Compound Detail

CHEMBL60906

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COc1cc(N2C(=O)C(OC(C)=O)C2c2ccc(N(C)C)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60906
Phase Preclinical
Structure Type MOL
InChI Key RQNVXXSISKWJKM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
2.80
ALogP
7
HBA
0
HBD
77.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N2O6
MW 414.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.03

Activity Summary

IC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
IMR-32
CHEMBL614585
 IC50 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
IMR-32 IC50 = 520.0 nM 6.28 In vitro cytotoxicity against human cancerous neuroblastoma cells (IMR-32) 15080975

Literature References

PubMed DOI Target Context # Activities
15080975 10.1016/j.bmcl.2004.02.050 IMR-32 1

Data from ChEMBL 36 via Core Engine