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Compound Detail

CHEMBL2304217

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COc1ccc(CC(=O)OC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N23)N4C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2304217
Phase Preclinical
Structure Type MOL
InChI Key RUFLCFQGJBPSQP-PONAUQHYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

613.7
MW (Da)
4.29
ALogP
10
HBA
0
HBD
102.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H39N3O7
MW 613.71
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness 0.63

Activity Summary

IC50 3 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BGC-823
CHEMBL614526
 IC50 5.94 5.94 1140.0 1
Bel-7402
CHEMBL614279
 IC50 5.52 5.52 3010.0 1
HCT-8
CHEMBL613510
 IC50 5.45 5.45 3560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BGC-823 IC50 = 1140.0 nM 5.94 Cytotoxicity against BGC823 gastric carcinoma cell 16338237
Bel-7402 IC50 = 3010.0 nM 5.52 Cytotoxicity against Bel7402 liver carcinoma cell 16338237
HCT-8 IC50 = 3560.0 nM 5.45 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