Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4078677

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(CCOCCOC(=O)NCCCCNC(=O)OCCOCCN3C(=O)[C@H](C)[C@@H]4CC[C@@H](C)[C@@H]5CC[C@@]6(C)OO[C@]54[C@H]3O6)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078677
Phase Preclinical
Structure Type MOL
InChI Key RBXZDQFLNMKECZ-KOOHLWCRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

879.1
MW (Da)
4.64
ALogP
14
HBA
2
HBD
191.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H70N4O14
MW 879.06
Aromatic Rings 0
Heavy Atoms 62
NP-Likeness 0.60

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.0 6.0 999.0 1
HUVEC
CHEMBL613979
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 999.0 nM 6.0 Cytotoxicity against human MCF7 cells assessed as reduction in cell number after... 28549888
HUVEC IC50 = 2300.0 nM 5.64 Cytotoxicity against HUVEC assessed as reduction in cell number after 48 hrs by ... 28549888

Literature References

PubMed DOI Target Context # Activities
28549888 10.1016/j.bmc.2017.05.018 MCF7 8
28549888 10.1016/j.bmc.2017.05.018 HUVEC 2

Data from ChEMBL 36 via Core Engine