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Compound Detail

CHEMBL127066

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Oc1nc(-c2ccccc2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127066
Phase Preclinical
Structure Type MOL
InChI Key VDULOAUXSMYUMG-UHFFFAOYSA-N
10
Targets
17
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

222.2
MW (Da)
3.00
ALogP
3
HBA
1
HBD
46.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H10N2O
MW 222.25
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.26

Activity Summary

IC50 14 meas. best 7.23
Ki 3 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 7.23 6.4367 59.0 3
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.27 5.965 540.0 2
Unchecked
CHEMBL612545
 IC50 5.72 5.025 1900.0 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.54 5.11 2863.0 2
Adenosine receptor A1
CHEMBL318
 Ki 5.43 5.425 3670.0 2
COLO 205
CHEMBL614561
 IC50 4.89 4.89 13000.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.88 4.88 13320.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 4.73 4.73 18700.0 1
K562
CHEMBL385
 IC50 4.72 4.72 19000.0 1
MDA-MB-231
CHEMBL400
 IC50 4.28 4.28 52000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 150.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 59.0 nM 7.23 Inhibition of human TNKS1 (1030 to 1317 residues) by fluorescence based activity... 29107427
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 540.0 nM 6.27 Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS2 (873 to... 31381853
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 590.0 nM 6.23 Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 t... 31381853
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 1406.0 nM 5.85 Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 3... 27163581
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of Saccharomyces cerevisiae alpha-glucosidase for 15 mins by multipla... 26552899
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 2200.0 nM 5.66 Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expresse... 27163581
Poly [ADP-ribose] polymerase 1 IC50 = 2863.0 nM 5.54 Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1... 27163581
Adenosine receptor A1 Ki = 3670.0 nM 5.43 Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by s... 32631506
Adenosine receptor A1 Ki = 3770.0 nM 5.42 Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR in p... 32631506
COLO 205 IC50 = 13000.0 nM 4.89 Antiproliferative activity against human COLO205 cells by MTT assay 22749421
Leishmania infantum IC50 = 13320.0 nM 4.88 Antileishmanial activity against Leishmania infantum promastigotes 37859724
Adenosine receptor A2a Ki = 18700.0 nM 4.73 Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine... 32631506
K562 IC50 = 19000.0 nM 4.72 Antiproliferative activity against human K562 cells by MTT assay 22749421
Poly [ADP-ribose] polymerase 1 IC50 = 21000.0 nM 4.68 Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in b... 31381853
Unchecked IC50 = 46200.0 nM 4.33 Inhibition of Escherichia coli thymidine phosphorylase expressed in Escherichia ... 27783978
MDA-MB-231 IC50 = 52000.0 nM 4.28 Antiproliferative activity against human MDA-MB-231 cells by MTT assay 22749421

Literature References

PubMed DOI Target Context # Activities
37736179 10.1021/acsmedchemlett.3c00098 RAW264.7 4
27163581 10.1016/j.ejmech.2016.04.041 Poly [ADP-ribose] polymerase tankyrase-2 4
32631506 10.1016/j.bmcl.2020.127274 Adenosine receptor A1 3
27163581 10.1016/j.ejmech.2016.04.041 HT-29 3
31381853 10.1021/acs.jmedchem.9b00656 ADMET 2
- 10.6019/CHEMBL3301361 ADMET 2
27163581 10.1016/j.ejmech.2016.04.041 Poly [ADP-ribose] polymerase tankyrase-1 1
29107427 10.1016/j.ejmech.2017.09.030 Poly [ADP-ribose] polymerase tankyrase-1 1
28579123 10.1016/j.bmcl.2017.05.064 Staphylococcus aureus 1
28579123 10.1016/j.bmcl.2017.05.064 Escherichia coli 1
27783978 10.1016/j.ejmech.2016.10.032 Unchecked 1
27163581 10.1016/j.ejmech.2016.04.041 Poly [ADP-ribose] polymerase 1 1
11689079 10.1021/jm0101085 Tubulin alpha chain 1
38784470 10.1039/d3md00600j Tubulin 1
- 10.6019/CHEMBL3301361 No relevant target 1
24844756 10.1016/j.bmc.2014.04.039 PC-3 1
24844756 10.1016/j.bmc.2014.04.039 Beta-glucuronidase 1
22749421 10.1016/j.bmcl.2012.06.003 MDA-MB-231 1
22749421 10.1016/j.bmcl.2012.06.003 COLO 205 1
22749421 10.1016/j.bmcl.2012.06.003 K562 1

Data from ChEMBL 36 via Core Engine