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Compound Detail

CHEMBL1163173

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O=c1[nH]c(-c2ccc(Cl)cc2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1163173
Phase Preclinical
Structure Type MOL
InChI Key AKHUKZJZNGHOJU-UHFFFAOYSA-N
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

256.7
MW (Da)
3.24
ALogP
2
HBA
1
HBD
45.8
PSA (Ų)
0.73
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 C14H9ClN2O
MW 256.69
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.18

Activity Summary

IC50 12 meas. best 7.27
Ki 2 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 7.27 6.985 54.0 2
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.85 6.58 140.0 2
Thermolysin
CHEMBL3392
 IC50 5.9 5.9 1250.0 1
Thermolysin
CHEMBL3392
 Ki 5.9 5.9 1250.0 1
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 5.58 5.58 2600.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.31 5.26 4880.0 2
Unchecked
CHEMBL612545
 Ki 5.04 5.04 9100.0 1
Unchecked
CHEMBL612545
 IC50 4.9 4.9 12500.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.74 4.68 18050.0 2
Beta-glucuronidase
CHEMBL2728
 IC50 4.4 4.4 39800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 54.0 nM 7.27 Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expresse... 27163581
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 140.0 nM 6.85 Inhibition of TNKS1 (unknown origin) by fluorescence analysis 26396691
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 200.0 nM 6.7 Inhibition of TNKS2 (unknown origin) by fluorescence analysis 26396691
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 485.0 nM 6.31 Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 3... 27163581
Thermolysin IC50 = 1250.0 nM 5.9 Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by micropla... 20494587
Thermolysin Ki = 1250.0 nM 5.9 Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by micropla... 20494587
Poly [ADP-ribose] polymerase 2 IC50 = 2600.0 nM 5.58 Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated... 27163581
Leishmania infantum IC50 = 4880.0 nM 5.31 Antileishmanial activity against Leishmania infantum promastigotes 37859724
Leishmania infantum IC50 = 6220.0 nM 5.21 Antileishmanial activity against Leishmania infantum promastigotes in presence o... 37859724
Unchecked Ki = 9100.0 nM 5.04 Non-competitive inhibition of Saccharomyces cerevisiae alpha-glucosidase type 1 ... 28110817
Unchecked IC50 = 12500.0 nM 4.9 Inhibition of Saccharomyces cerevisiae alpha-glucosidase type 1 using p-nitro-ph... 28110817
Trypanosoma cruzi IC50 = 18050.0 nM 4.74 Antitrypanosomal activity against of Trypanosoma cruzi epimastigotes 37859724
Trypanosoma cruzi IC50 = 24180.0 nM 4.62 Antitrypanosomal activity against of Trypanosoma cruzi epimastigotes in presence... 37859724
Beta-glucuronidase IC50 = 39800.0 nM 4.4 Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitroph... 24844756

Literature References

PubMed DOI Target Context # Activities
28110817 10.1016/j.bmc.2016.09.042 Unchecked 9
37859724 10.1039/d3md00243h Trypanosoma cruzi 5
37859724 10.1039/d3md00243h Leishmania infantum 5
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 A2a 2
32631506 10.1016/j.bmcl.2020.127274 Adenosine receptor A1 2
20494587 10.1016/j.bmc.2010.04.083 Thermolysin 2
27163581 10.1016/j.ejmech.2016.04.041 Poly [ADP-ribose] polymerase 2 1
28579123 10.1016/j.bmcl.2017.05.064 Staphylococcus aureus 1
28579123 10.1016/j.bmcl.2017.05.064 Unchecked 1
28579123 10.1016/j.bmcl.2017.05.064 Escherichia coli 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
26396691 10.1021/acsmedchemlett.5b00251 Poly [ADP-ribose] polymerase tankyrase-1 1
26396691 10.1021/acsmedchemlett.5b00251 Poly [ADP-ribose] polymerase tankyrase-2 1
24844756 10.1016/j.bmc.2014.04.039 PC-3 1
24844756 10.1016/j.bmc.2014.04.039 Beta-glucuronidase 1

Data from ChEMBL 36 via Core Engine