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

CHEMBL311074

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
NC1=Nc2cccc3cccc(c23)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL311074
Phase Preclinical
Structure Type MOL
InChI Key UNDUSVBXIVZGOQ-UHFFFAOYSA-N
3
Targets
17
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

183.2
MW (Da)
2.21
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H9N3
MW 183.21
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.09

Activity Summary

IC50 17 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.52 5.73 300.0 9
Na(+)/H(+) antiporter NhaA
CHEMBL5478
 IC50 6.1 5.8843 800.0 7
Unchecked
CHEMBL612545
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Antiporter activity in Escherichia coli K12 wild type EcNhaA F71C mutant assesse... 17981808
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Antiporter activity in Escherichia coli K12 wild type EcNhaA N64C mutant assesse... 17981808
Na(+)/H(+) antiporter NhaA IC50 = 800.0 nM 6.1 Antiporter activity in Escherichia coli K12 wild type EcNhaA F71C mutant assesse... 17981808
Na(+)/H(+) antiporter NhaA IC50 = 800.0 nM 6.1 Antiporter activity in Escherichia coli K12 wild type EcNhaA H225Q mutant assess... 17981808
Na(+)/H(+) antiporter NhaA IC50 = 1000.0 nM 6.0 Antiporter activity in Escherichia coli K12 wild type EcNhaA H225R mutant assess... 17981808
Na(+)/H(+) antiporter NhaA IC50 = 1200.0 nM 5.92 Antiporter activity in Escherichia coli K12 wild type EcNhaA W62C mutant assesse... 17981808
NON-PROTEIN TARGET IC50 = 1200.0 nM 5.92 Antiporter activity in Escherichia coli K12 wild type EcNhaA G76C mutant assesse... 17981808
NON-PROTEIN TARGET IC50 = 1500.0 nM 5.82 Antiporter activity in Escherichia coli K12 wild type EcNhaA W62C mutant assesse... 17981808
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Antiporter activity in Escherichia coli K12 wild type EcNhaA G76C mutant assesse... 17981808
Na(+)/H(+) antiporter NhaA IC50 = 1700.0 nM 5.77 Antiporter activity in Escherichia coli K12 wild type EcNhaA assessed as effect ... 17981808
NON-PROTEIN TARGET IC50 = 1800.0 nM 5.75 Antiporter activity in Escherichia coli K12 wild type EcNhaA F72C mutant assesse... 17981808
Na(+)/H(+) antiporter NhaA IC50 = 2200.0 nM 5.66 Antiporter activity in Escherichia coli K12 wild type EcNhaA assessed as effect ... 17981808
Na(+)/H(+) antiporter NhaA IC50 = 2300.0 nM 5.64 Antiporter activity in Escherichia coli K12 wild type EcNhaA H225R mutant assess... 17981808
NON-PROTEIN TARGET IC50 = 2600.0 nM 5.58 Antiporter activity in Escherichia coli K12 wild type EcNhaA F72C mutant assesse... 17981808
NON-PROTEIN TARGET IC50 = 7800.0 nM 5.11 Antiporter activity in Escherichia coli K12 wild type EcNhaA H225Q mutant assess... 17981808
NON-PROTEIN TARGET IC50 = 17000.0 nM 4.77 Antiporter activity in Escherichia coli K12 wild type EcNhaA N64C mutant assesse... 17981808
Unchecked IC50 = 50000.0 nM 4.3 Binding affinity to HIV1 TAR RNA assessed as inhibition of Tat-mediated transact... 37186875

Literature References

PubMed DOI Target Context # Activities
17981808 10.1074/jbc.m705460200 NON-PROTEIN TARGET 9
17981808 10.1074/jbc.m705460200 Na(+)/H(+) antiporter NhaA 7
30523084 10.1126/science.aat9446 Plasmodium berghei 4
30523084 10.1126/science.aat9446 HepG2-CD81 2
1975275 10.1021/jm00171a016 Sigma non-opioid intracellular receptor 1 1
1975275 10.1021/jm00171a016 Glutamate [NMDA] receptor 1
- 10.6019/CHEMBL3301361 No relevant target 1
37186875 10.1021/acs.jmedchem.3c00034 Unchecked 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1

Data from ChEMBL 36 via Core Engine