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Compound Detail

CHEMBL380725

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CCC(=O)OC[C@H]1c2cc(OC)c(OC)cc2C[C@H]2[C@H]3c4cc(OC)c(OC)cc4C[C@@H]([C@H](C#N)N12)N3C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380725
Phase Preclinical
Structure Type MOL
InChI Key FZJJMVQUYLSEEU-XUFHOJFMSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

521.6
MW (Da)
3.45
ALogP
9
HBA
0
HBD
93.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35N3O6
MW 521.61
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.91

Activity Summary

IC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 6.96 6.96 110.0 1
BGC-823
CHEMBL614526
 IC50 6.82 6.82 150.0 1
HCT-8
CHEMBL613510
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 110.0 nM 6.96 Cytotoxicity against Bel7402 liver carcinoma cell 16338237
BGC-823 IC50 = 150.0 nM 6.82 Cytotoxicity against BGC823 gastric carcinoma cell 16338237
HCT-8 IC50 = 300.0 nM 6.52 Cytotoxicity against HCT8 colon carcinoma cell 16338237

Literature References

PubMed DOI Target Context # Activities
16338237 10.1016/j.bmcl.2005.11.069 HCT-8 1
16338237 10.1016/j.bmcl.2005.11.069 Bel-7402 1
16338237 10.1016/j.bmcl.2005.11.069 BGC-823 1

Data from ChEMBL 36 via Core Engine