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

CHEMBL4218804

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
CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4218804
Phase Preclinical
Structure Type MOL
InChI Key UOKPQDRVXJDDCA-UHFFFAOYSA-M
Parent Compound CHEMBL4290906
Active Moiety CHEMBL4290906
1
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

484.1
MW (Da)
8.16
ALogP
1
HBA
0
HBD
6.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H36ClIN2
MW 611.01
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.02

Activity Summary

EC50 5 meas. best 6.41
IC50 4 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GBM
CHEMBL614570
 IC50 6.92 6.71 120.0 4
GBM
CHEMBL614570
 EC50 6.41 5.912 390.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GBM IC50 = 120.0 nM 6.92 Synergistic antiproliferative activity against patient-derived GBM cells assesse... 31378572
GBM IC50 = 120.0 nM 6.92 Synergistic antiproliferative activity against human patient derived GBM cells a... 32527552
GBM IC50 = 280.0 nM 6.55 Antiproliferative activity against patient-derived GBM cells assessed as reducti... 31378572
GBM IC50 = 357.0 nM 6.45 Antiproliferative activity against human patient derived GBM cells assessed as r... 32527552
GBM EC50 = 390.0 nM 6.41 Synergistic cytotoxicity against human patient derived GBM cells assessed as red... 32527552
GBM EC50 = 460.0 nM 6.34 Synergistic antiproliferative activity against patient-derived GBM cells assesse... 31378572
GBM EC50 = 1680.0 nM 5.78 Antiproliferative activity against patient-derived GBM cells assessed as cell vi... 31378572
GBM EC50 = 1735.0 nM 5.76 Cytotoxicity against human patient derived GBM cells assessed as reduction in ce... 32527552
GBM EC50 = 5400.0 nM 5.27 Cytotoxicity against patient-derived GBM cells assessed as LDH release after 96 ... 31378572

Literature References

PubMed DOI Target Context # Activities
31378572 10.1016/j.bmcl.2019.07.051 GBM 9
32527552 10.1016/j.bmcl.2020.127252 GBM 4
29249562 10.1016/j.bmcl.2017.12.001 No relevant target 2

Data from ChEMBL 36 via Core Engine