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Compound Detail

CHEMBL3793369

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Cc1cc2nc(N)[nH]c2cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3793369
Phase Preclinical
Structure Type MOL
InChI Key YPFQISHSXCFZMU-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

161.2
MW (Da)
1.76
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.62
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 C9H11N3
MW 161.21
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -0.78

Activity Summary

IC50 4 meas. best 5.4
Kd 3 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrotropin
CHEMBL4523235
 Kd 5.55 4.8633 2800.0 3
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.4 5.4 4000.0 2
HTH-type quorum-sensing regulator RhlR
CHEMBL3112386
 IC50 4.9 4.9 12500.0 1
Transcriptional activator protein LasR
CHEMBL1075207
 IC50 4.43 4.43 37500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrotropin Kd = 2800.0 nM 5.55 Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP6 expre... 27500412
Pseudomonas aeruginosa IC50 = 4000.0 nM 5.4 Antibiofilm activity against wild-type Pseudomonas aeruginosa PAO1 after 24 hrs ... 28594170
Pseudomonas aeruginosa IC50 = 4000.0 nM 5.4 Bacteriostatic activity against Pseudomonas aeruginosa PAO-JP2 (plasI-LVAgfp) me... 26804741
HTH-type quorum-sensing regulator RhlR IC50 = 12500.0 nM 4.9 Inhibition of Pseudomonas aeruginosa PAO1 RhlR co-transfected with LVAgfp report... 35961070
Gastrotropin Kd = 29400.0 nM 4.53 Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP6 expre... 27500412
Gastrotropin Kd = 31000.0 nM 4.51 Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP6 expre... 27500412
Transcriptional activator protein LasR IC50 = 37500.0 nM 4.43 Inhibition of Pseudomonas aeruginosa PAO1 LasR co-transfected with LVAgfp report... 35961070

Literature References

PubMed DOI Target Context # Activities
26877862 10.1039/c5md00353a Unchecked 10
27500412 10.1021/acs.jmedchem.6b00869 Gastrotropin 9
26877862 10.1039/c5md00353a ADMET 2
28594170 10.1021/acs.jmedchem.7b00215 Pseudomonas aeruginosa 1
27500412 10.1021/acs.jmedchem.6b00869 Fatty acid-binding protein, liver 1
35961070 10.1016/j.ejmech.2022.114629 Transcriptional activator protein LasR 1
35961070 10.1016/j.ejmech.2022.114629 HTH-type quorum-sensing regulator RhlR 1
26804741 10.1021/acs.jmedchem.5b01698 Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine