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

CHEMBL4207470

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
O=C1c2cc3c(cc2N=C[C@@H]2CCCN12)OCCCOc1cc2c(cc1OCCCCCCCCCCO3)C(=O)N1CCC[C@H]1C=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207470
Phase Preclinical
Structure Type MOL
InChI Key NFMKUIYYKSPWEZ-SVBPBHIXSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

642.8
MW (Da)
7.07
ALogP
8
HBA
0
HBD
102.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H46N4O6
MW 642.80
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness 0.06

Activity Summary

IC50 3 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H226
CHEMBL614740
 IC50 7.92 7.92 12.0 1
OVCAR-3
CHEMBL614213
 IC50 7.7 7.7 20.0 1
NCI-N87
CHEMBL614197
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H226 IC50 = 12.0 nM 7.92 Antiproliferative activity against human NCI-H226 cells after 72 hrs by MTS assa... 29102228
OVCAR-3 IC50 = 20.0 nM 7.7 Antiproliferative activity against human OVCAR3 cells after 72 hrs by MTS assay 29102228
NCI-N87 IC50 = 22.0 nM 7.66 Antiproliferative activity against human NCI-N87 cells after 72 hrs by MTS assay 29102228

Literature References

PubMed DOI Target Context # Activities
29102228 10.1016/j.bmcl.2017.10.028 NCI-N87 1
29102228 10.1016/j.bmcl.2017.10.028 OVCAR-3 1
29102228 10.1016/j.bmcl.2017.10.028 NCI-H226 1

Data from ChEMBL 36 via Core Engine