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Compound Detail

CHEMBL3289109

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Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289109
Phase Preclinical
Structure Type MOL
InChI Key UTEHUKGJDLVHIH-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
2.90
ALogP
2
HBA
1
HBD
45.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N2O
MW 236.27
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.02

Activity Summary

IC50 6 meas. best 6.46
Ki 2 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.46 6.46 346.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 6.37 6.37 424.0 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.27 6.27 540.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.6 5.565 2500.0 2
Leishmania infantum
CHEMBL612848
 IC50 5.28 5.28 5230.0 1
Unchecked
CHEMBL612545
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 346.0 nM 6.46 Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 3... 27163581
Poly [ADP-ribose] polymerase 1 IC50 = 424.0 nM 6.37 Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1... 27163581
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 540.0 nM 6.27 Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expresse... 27163581
Adenosine receptor A1 Ki = 2500.0 nM 5.6 Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by s... 32631506
Adenosine receptor A1 Ki = 2950.0 nM 5.53 Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR in p... 32631506
Leishmania infantum IC50 = 5230.0 nM 5.28 Antileishmanial activity against Leishmania infantum promastigotes 37859724
Unchecked IC50 = 76000.0 nM 4.12 Inhibition of Saccharomyces cerevisiae alpha-glucosidase for 15 mins by multipla... 26552899

Literature References

PubMed DOI Target Context # Activities
27163581 10.1016/j.ejmech.2016.04.041 Poly [ADP-ribose] polymerase tankyrase-2 4
27163581 10.1016/j.ejmech.2016.04.041 HT-29 3
32631506 10.1016/j.bmcl.2020.127274 Adenosine receptor A1 3
32631506 10.1016/j.bmcl.2020.127274 Adenosine receptor A2a 2
37859724 10.1039/d3md00243h Trypanosoma cruzi 1
24844756 10.1016/j.bmc.2014.04.039 Beta-glucuronidase 1
37859724 10.1039/d3md00243h Leishmania infantum 1
34670362 10.1021/acs.jmedchem.1c00932 Poly [ADP-ribose] polymerase 1 1
34670362 10.1021/acs.jmedchem.1c00932 Tubulin 1
34908415 10.1021/acs.jmedchem.1c01382 MDA-MB-468 1
34908415 10.1021/acs.jmedchem.1c01382 MDA-MB-231 1
34908415 10.1021/acs.jmedchem.1c01382 Casein kinase 2 1
34908415 10.1021/acs.jmedchem.1c01382 Bromodomain-containing protein 4 1
27163581 10.1016/j.ejmech.2016.04.041 Poly [ADP-ribose] polymerase 1 1
27163581 10.1016/j.ejmech.2016.04.041 Poly [ADP-ribose] polymerase tankyrase-1 1
26552899 10.1016/j.bmc.2015.10.038 Unchecked 1
24844756 10.1016/j.bmc.2014.04.039 PC-3 1

Data from ChEMBL 36 via Core Engine