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Compound Detail

CHEMBL448327

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C/C=C(/C)C(=O)OC[C@H]1c2c(c(OC(C)=O)c(C)c(OC)c2OC(C)=O)C[C@H]2[C@H]3c4c(c(OC(C)=O)c(C)c(OC)c4OC(C)=O)C[C@@H]([C@H](C#N)N12)N3C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL448327
Phase Preclinical
Structure Type MOL
InChI Key JMRZWRKCWOGFBZ-YVUDTZTHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

747.8
MW (Da)
4.30
ALogP
15
HBA
0
HBD
180.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C39H45N3O12
MW 747.80
Aromatic Rings 2
Heavy Atoms 54
NP-Likeness 1.29

Activity Summary

IC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 8.52 8.52 3.0 1
QG-56
CHEMBL612268
 IC50 8.1 8.1 7.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 3.0 nM 8.52 Cytotoxicity against human HCT116 cells after 4 days 15217287
QG-56 IC50 = 7.9 nM 8.1 Cytotoxicity against human QG56 cells after 4 days 15217287

Literature References

PubMed DOI Target Context # Activities
23876104 10.1021/np400277m NCI-H23 2
23876104 10.1021/np400277m ADMET 2
15217287 10.1021/np030534o HCT-116 1
15217287 10.1021/np030534o QG-56 1
23876104 10.1021/np400277m NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine