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Compound Detail

CHEMBL500334

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C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4c5c(OC(C)=O)c(OC)c(C)c(OC(C)=O)c5[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 CHEMBL500334
Phase Preclinical
Structure Type MOL
InChI Key RMRBLWYMCVHEKE-QOVHPNHGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

719.7
MW (Da)
3.04
ALogP
15
HBA
0
HBD
188.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C37H41N3O12
MW 719.74
Aromatic Rings 1
Heavy Atoms 52
NP-Likeness 2.00

Activity Summary

IC50 2 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.2 6.2 630.0 1
QG-56
CHEMBL612268
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 630.0 nM 6.2 Cytotoxicity against human HCT116 cells after 4 days 15217287
QG-56 IC50 = 1600.0 nM 5.8 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