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Compound Detail

CHEMBL449646

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C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@H](OC(C)=O)[C@@H]([C@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449646
Phase Preclinical
Structure Type MOL
InChI Key XMMINTFMKAOIKZ-BISUAZHOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

633.6
MW (Da)
1.20
ALogP
13
HBA
0
HBD
169.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H35N3O10
MW 633.65
Aromatic Rings 0
Heavy Atoms 46
NP-Likeness 2.13

Activity Summary

IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.92 6.92 120.0 1
QG-56
CHEMBL612268
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 120.0 nM 6.92 Cytotoxicity against human HCT116 cells after 4 days 15217287
QG-56 IC50 = 300.0 nM 6.52 Cytotoxicity against human QG56 cells after 4 days 15217287

Literature References

PubMed DOI Target Context # Activities
15217287 10.1021/np030534o HCT-116 1
15217287 10.1021/np030534o QG-56 1

Data from ChEMBL 36 via Core Engine