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

CHEMBL470414

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
Cl.O=C(/C=C/c1cccc(/C=N/OCCN2CCOCC2)c1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470414
Phase Preclinical
Structure Type MOL
InChI Key WNSMZNNXMAXKHW-PCCNEVAGSA-N
Parent Compound CHEMBL1186573
Active Moiety CHEMBL1186573
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
0.89
ALogP
6
HBA
2
HBD
83.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22ClN3O4
MW 355.82
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.00

Activity Summary

IC50 3 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 5.72 5.72 1900.0 1
HCT-116
CHEMBL394
 IC50 5.4 5.4 4000.0 1
NCI-H460
CHEMBL396
 IC50 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 1900.0 nM 5.72 Cytotoxicity against human NB4 cells after 48 hrs by SRB assay 19285395
HCT-116 IC50 = 4000.0 nM 5.4 Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay 19285395
NCI-H460 IC50 = 6600.0 nM 5.18 Cytotoxicity against human NCI-H460 cells after 48 hrs by SRB assay 19285395

Literature References

PubMed DOI Target Context # Activities
19285395 10.1016/j.bmcl.2009.02.029 NB-4 1
19285395 10.1016/j.bmcl.2009.02.029 HCT-116 1
19285395 10.1016/j.bmcl.2009.02.029 NCI-H460 1

Data from ChEMBL 36 via Core Engine