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Compound Detail

CHEMBL2304220

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COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)c4ccc([N+](=O)[O-])cc4)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2304220
Phase Preclinical
Structure Type MOL
InChI Key VALCDMJYSYQVLE-QFQWMCLKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

613.7
MW (Da)
3.83
ALogP
10
HBA
1
HBD
139.4
PSA (Ų)
0.29
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 C33H35N5O7
MW 613.67
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness 0.19

Activity Summary

IC50 3 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-8
CHEMBL613510
 IC50 5.91 5.91 1230.0 1
Bel-7402
CHEMBL614279
 IC50 5.91 5.91 1220.0 1
BGC-823
CHEMBL614526
 IC50 5.86 5.86 1370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-8 IC50 = 1230.0 nM 5.91 Cytotoxicity against HCT8 colon carcinoma cell 16338237
Bel-7402 IC50 = 1220.0 nM 5.91 Cytotoxicity against Bel7402 liver carcinoma cell 16338237
BGC-823 IC50 = 1370.0 nM 5.86 Cytotoxicity against BGC823 gastric 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