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

CHEMBL451226

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(O)CC[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451226
Phase Preclinical
Structure Type MOL
InChI Key WBLZUCOIBUDNBV-UHFFFAOYSA-N

Known Names

3-Nitropropionic Acid
4
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

119.1
MW (Da)
-0.26
ALogP
3
HBA
1
HBD
80.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C3H5NO4
MW 119.08
Aromatic Rings 0
Heavy Atoms 8
NP-Likeness 0.54

Activity Summary

IC50 19 meas. best 6.0
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 5.09 1000.0 3
Isocitrate lyase
CHEMBL5359
 IC50 5.22 4.5909 6000.0 11
Isocitrate lyase 1
CHEMBL4295587
 IC50 4.83 4.83 14700.0 1
Isocitrate lyase
CHEMBL1667699
 IC50 4.29 4.29 50700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of isocitrate lyase 22182501
Isocitrate lyase IC50 = 6000.0 nM 5.22 Inhibition of Candida albicans isocitrate lyase after 30 mins 22001028
Isocitrate lyase IC50 = 9000.0 nM 5.05 Inhibition of Candida albicans isocitrate lyase 21827183
Isocitrate lyase IC50 = 13910.0 nM 4.86 Inhibition of recombinant Candida albicans ATCC 10231 ICL using phenylhydrazine ... 23747224
Isocitrate lyase 1 IC50 = 14700.0 nM 4.83 Inhibition of Mycobacterium tuberculosis ICL1 expressed in Escherichia coli BL21... 30108733
Isocitrate lyase IC50 = 17000.0 nM 4.77 Inhibition of Candida albicans ICL assessed as reduction in glyoxylate phenylhyd... 31967465
Isocitrate lyase IC50 = 17270.0 nM 4.76 Inhibition of Candida albicans ATCC 10231 isocitrate lyase 25052426
Unchecked IC50 = 19000.0 nM 4.72 Inhibition of Magnaporthe grisea Guy 11 ICL 28452477
Unchecked IC50 = 27900.0 nM 4.55 Inhibition of Magnaporthe grisea Guy 11 isocitrate lyase 21341710
Isocitrate lyase IC50 = 38600.0 nM 4.41 Inhibition of Candida albicans recombinant ICL assessed as formation of glyoxyla... 22652254
Isocitrate lyase IC50 = 50700.0 nM 4.29 Inhibition of candida albicans isocitrate lyase 18824352
Isocitrate lyase IC50 = 50700.0 nM 4.29 Inhibition of Candida albicans isocitrate lyase 19167886
Isocitrate lyase IC50 = 50700.0 nM 4.29 Inhibition of Candida albicans ATCC 10231 isocitrate lyase 20888765
Isocitrate lyase IC50 = 51000.0 nM 4.29 Inhibition of Candida albicans isocitrate lyase 21035332
Isocitrate lyase IC50 = 50700.0 nM 4.29 Inhibition of Mycobacterium tuberculosis recombinant isocitrate lyase expressed ... -
Isocitrate lyase IC50 = 53900.0 nM 4.27 Inhibition of Candida albicans ATCC 10231 isocitrate lyase by spectrophotometric... 23145909

Literature References

PubMed DOI Target Context # Activities
24953953 10.1016/j.bmc.2014.05.064 Mycobacterium kansasii 6
30108733 10.1039/C7MD00456G Isocitrate lyase 1 3
24953953 10.1016/j.bmc.2014.05.064 Unchecked 3
21840711 10.1016/j.bmcl.2011.07.062 Mycolicibacterium smegmatis 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
24953953 10.1016/j.bmc.2014.05.064 Mycobacterium tuberculosis 2
21840711 10.1016/j.bmcl.2011.07.062 Mycobacterium tuberculosis 2
25462220 10.1016/j.ejmech.2014.10.026 Mycobacterium tuberculosis 2
23747224 10.1016/j.bmcl.2013.05.051 Candida albicans 2
24828374 10.1021/np500156n Unchecked 2
17565993 10.1074/jbc.m609885200 Unchecked 2
24953953 10.1016/j.bmc.2014.05.064 Mycobacterium avium 2
18973387 10.1021/np8003694 Isocitrate lyase 1
20888765 10.1016/j.bmcl.2010.09.015 Isocitrate lyase 1
17417631 10.1038/nchembio873 Unchecked 1
20615698 10.1016/j.bmcl.2010.06.096 Isocitrate lyase 1
38128237 10.1016/j.ejmech.2023.116058 Unchecked 1
16038559 10.1021/np050036a Vero 1
16038559 10.1021/np050036a NON-PROTEIN TARGET 1
16038559 10.1021/np050036a NCI-H187 1

Data from ChEMBL 36 via Core Engine