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

CHEMBL300728

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
COc1ccc2c(c(CCNC(C)=O)c(I)n2C)c1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300728
Phase Preclinical
Structure Type MOL
InChI Key UQHYISIQVCWLMH-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

417.2
MW (Da)
2.38
ALogP
5
HBA
1
HBD
86.4
PSA (Ų)
0.46
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 C14H16IN3O4
MW 417.20
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.71

Activity Summary

Ki 5 meas. best 9.89
IC50 1 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosyldihydronicotinamide dehydrogenase [quinone]
CHEMBL3959
 IC50 9.89 9.89 0.1 1
Ribosyldihydronicotinamide dehydrogenase [quinone]
CHEMBL3959
 Ki 9.89 9.705 0.1 2
Unchecked
CHEMBL612545
 Ki 9.52 9.52 0.3 1
Melatonin receptor type 1B
CHEMBL1946
 Ki 7.41 7.41 39.0 1
Melatonin receptor type 1A
CHEMBL1945
 Ki 5.73 5.73 1880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosyldihydronicotinamide dehydrogenase [quinone] IC50 = 0.1288 nM 9.89 Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expresse... 18400335
Ribosyldihydronicotinamide dehydrogenase [quinone] Ki = 0.13 nM 9.89 Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syr... 11960497
Unchecked Ki = 0.3 nM 9.52 Inhibition of MT3 melatonin binding site from hamster brain membrane 18372181
Ribosyldihydronicotinamide dehydrogenase [quinone] Ki = 0.3 nM 9.52 Binding affinity to low affinity melatonin (MT3) site of quinone reductase 2 21377769
Melatonin receptor type 1B Ki = 39.0 nM 7.41 Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B ... 11960497
Melatonin receptor type 1A Ki = 1880.0 nM 5.73 Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A ... 11960497

Literature References

PubMed DOI Target Context # Activities
11960497 10.1021/jm011053+ Unchecked 2
11960497 10.1021/jm011053+ Ribosyldihydronicotinamide dehydrogenase [quinone] 1
11960497 10.1021/jm011053+ Melatonin receptor type 1A 1
11960497 10.1021/jm011053+ Melatonin receptor type 1B 1
18372181 10.1016/j.bmc.2008.03.036 Unchecked 1
18400335 10.1016/j.ejmech.2008.02.012 Ribosyldihydronicotinamide dehydrogenase [quinone] 1
21377769 10.1016/j.ejmech.2011.02.010 Ribosyldihydronicotinamide dehydrogenase [quinone] 1

Data from ChEMBL 36 via Core Engine