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

CHEMBL1689494

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
CC(OCNc1n[n+]([O-])c2ccccc2[n+]1[O-])c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1689494
Phase Preclinical
Structure Type MOL
InChI Key QOKGYBGHKQAYBV-UHFFFAOYSA-N
5
Targets
21
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
1.65
ALogP
5
HBA
1
HBD
88.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N4O3
MW 312.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.36

Activity Summary

IC50 21 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.65 5.355 2240.0 4
SMMC-7721
CHEMBL613831
 IC50 5.61 5.25 2470.0 4
KB
CHEMBL398
 IC50 5.6 5.29 2510.0 5
A549
CHEMBL392
 IC50 5.57 5.56 2710.0 4
PC-3
CHEMBL390
 IC50 5.22 5.095 6080.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2240.0 nM 5.65 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 28851503
K562 IC50 = 2240.0 nM 5.65 Cytotoxicity against human K562 cells for 72 hrs under hypoxic condition by MTT ... 21281992
SMMC-7721 IC50 = 2470.0 nM 5.61 Cytotoxicity against human SMMC7721 cells for 72 hrs under hypoxic condition by ... 21281992
SMMC-7721 IC50 = 2470.0 nM 5.61 Antiproliferative activity against human SMMC-7721 cells assessed as inhibition ... 28851503
KB IC50 = 2510.0 nM 5.6 Cytotoxicity against human KB cells for 72 hrs under normoxic condition by MTT a... 21281992
KB IC50 = 2510.0 nM 5.6 Antiproliferative activity against human KB cells assessed as inhibition of cell... 28851503
A549 IC50 = 2710.0 nM 5.57 Cytotoxicity against human A549 cells for 72 hrs under normoxic condition by MTT... 21281992
A549 IC50 = 2710.0 nM 5.57 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 28851503
A549 IC50 = 2810.0 nM 5.55 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 28851503
KB IC50 = 2810.0 nM 5.55 Antiproliferative activity against human KB cells assessed as inhibition of cell... 28851503
A549 IC50 = 2810.0 nM 5.55 Cytotoxicity against human A549 cells for 72 hrs under hypoxic condition by MTT ... 21281992
PC-3 IC50 = 6080.0 nM 5.22 Cytotoxicity against human PC3 cells for 72 hrs under normoxic condition by MTT ... 21281992
PC-3 IC50 = 6080.0 nM 5.22 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 28851503
K562 IC50 = 8720.0 nM 5.06 Cytotoxicity against human K562 cells for 72 hrs under normoxic condition by MTT... 21281992
K562 IC50 = 8720.0 nM 5.06 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 28851503
PC-3 IC50 = 10670.0 nM 4.97 Cytotoxicity against human PC3 cells for 72 hrs under hypoxic condition by MTT a... 21281992
PC-3 IC50 = 10670.0 nM 4.97 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 28851503
SMMC-7721 IC50 = 12900.0 nM 4.89 Cytotoxicity against human SMMC7721 cells for 72 hrs under normoxic condition by... 21281992
SMMC-7721 IC50 = 12900.0 nM 4.89 Antiproliferative activity against human SMMC-7721 cells assessed as inhibition ... 28851503
KB IC50 = 14010.0 nM 4.85 Cytotoxicity against human KB cells for 72 hrs under hypoxic condition by MTT as... 21281992

Literature References

PubMed DOI Target Context # Activities
28851503 10.1016/j.ejmech.2017.08.009 KB 3
21281992 10.1016/j.ejmech.2011.01.007 SMMC-7721 2
21281992 10.1016/j.ejmech.2011.01.007 K562 2
21281992 10.1016/j.ejmech.2011.01.007 KB 2
21281992 10.1016/j.ejmech.2011.01.007 A549 2
21281992 10.1016/j.ejmech.2011.01.007 PC-3 2
28851503 10.1016/j.ejmech.2017.08.009 SMMC-7721 2
28851503 10.1016/j.ejmech.2017.08.009 K562 2
28851503 10.1016/j.ejmech.2017.08.009 A549 2
28851503 10.1016/j.ejmech.2017.08.009 PC-3 2

Data from ChEMBL 36 via Core Engine