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

CHEMBL1917665

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=C(N/N=C/C1CCCCC1)c1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1917665
Phase Preclinical
Structure Type MOL
InChI Key VZKWWCFRRLROEF-CVKSISIWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
5.59
ALogP
5
HBA
2
HBD
113.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N5O3
MW 441.49
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.59 4.59 25640.0 1
786-0
CHEMBL613102
 IC50 4.14 4.14 72800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 25640.0 nM 4.59 Antitumor activity against human MCF7 cells by SRB colorimetric assay 21944971
786-0 IC50 = 72800.0 nM 4.14 Antitumor activity against human 786-0 cells by SRB colorimetric assay 21944971

Literature References

PubMed DOI Target Context # Activities
21944971 10.1016/j.bmc.2011.08.059 UACC-62 1
21944971 10.1016/j.bmc.2011.08.059 NON-PROTEIN TARGET 1
21944971 10.1016/j.bmc.2011.08.059 OVCAR 1
21944971 10.1016/j.bmc.2011.08.059 K562 1
21944971 10.1016/j.bmc.2011.08.059 NCI-H460 1
21944971 10.1016/j.bmc.2011.08.059 MCF7 1
21944971 10.1016/j.bmc.2011.08.059 HT-29 1
21944971 10.1016/j.bmc.2011.08.059 786-0 1

Data from ChEMBL 36 via Core Engine