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Compound Detail

CHEMBL2304208

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COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](COC(=O)c4cc5ccccc5[nH]4)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2304208
Phase Preclinical
Structure Type MOL
InChI Key BSPDUJLDSFYLRC-YHFFHAMOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

608.7
MW (Da)
4.83
ALogP
9
HBA
1
HBD
109.3
PSA (Ų)
0.30
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 C35H36N4O6
MW 608.70
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness 0.52

Activity Summary

IC50 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BGC-823
CHEMBL614526
 IC50 8.0 8.0 10.0 1
HCT-8
CHEMBL613510
 IC50 6.21 6.21 620.0 1
Bel-7402
CHEMBL614279
 IC50 6.07 6.07 850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BGC-823 IC50 = 10.0 nM 8.0 Cytotoxicity against BGC823 gastric carcinoma cell 16338237
HCT-8 IC50 = 620.0 nM 6.21 Cytotoxicity against HCT8 colon carcinoma cell 16338237
Bel-7402 IC50 = 850.0 nM 6.07 Cytotoxicity against Bel7402 liver 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