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Compound Detail

CHEMBL2304215

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C=CC(=O)C(=O)NC[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 CHEMBL2304215
Phase Preclinical
Structure Type MOL
InChI Key IFNJAIAPAXAAMU-XUFHOJFMSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

546.6
MW (Da)
2.36
ALogP
9
HBA
1
HBD
113.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34N4O6
MW 546.62
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 0.73

Activity Summary

IC50 3 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 5.73 5.73 1870.0 1
BGC-823
CHEMBL614526
 IC50 5.7 5.7 2000.0 1
HCT-8
CHEMBL613510
 IC50 5.57 5.57 2710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 1870.0 nM 5.73 Cytotoxicity against Bel7402 liver carcinoma cell 16338237
BGC-823 IC50 = 2000.0 nM 5.7 Cytotoxicity against BGC823 gastric carcinoma cell 16338237
HCT-8 IC50 = 2710.0 nM 5.57 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