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Compound Detail

CHEMBL18688

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Oc1nc(-c2ccc(F)cc2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18688
Phase Preclinical
Structure Type MOL
InChI Key IXMXCFSRQIHRHB-UHFFFAOYSA-N
10
Targets
16
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

240.2
MW (Da)
3.14
ALogP
3
HBA
1
HBD
46.0
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 C14H9FN2O
MW 240.24
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.65

Activity Summary

IC50 13 meas. best 6.11
Ki 2 meas.
EC50 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.11 6.11 781.0 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 5.96 5.96 1102.0 1
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 5.33 5.33 4688.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.06 5.035 8670.0 2
H9
CHEMBL614806
 EC50 5.04 5.04 9180.0 1
COLO 205
CHEMBL614561
 IC50 5.0 5.0 10000.0 1
K562
CHEMBL385
 IC50 4.77 4.77 17000.0 1
MDA-MB-231
CHEMBL400
 IC50 4.7 4.7 20000.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.64 4.56 22670.0 2
Toxoplasma gondii
CHEMBL612888
 IC50 4.54 4.54 29000.0 1
H9
CHEMBL614806
 IC50 4.41 4.41 38800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 781.0 nM 6.11 Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 3... 27163581
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 1102.0 nM 5.96 Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expresse... 27163581
Poly [ADP-ribose] polymerase 2 IC50 = 4688.0 nM 5.33 Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated... 27163581
Leishmania infantum IC50 = 8670.0 nM 5.06 Antileishmanial activity against Leishmania infantum promastigotes 37859724
H9 EC50 = 9180.0 nM 5.04 Concentration required to inhibit viral replication in acutely infected H9 lymph... 11354375
Leishmania infantum IC50 = 9780.0 nM 5.01 Antileishmanial activity against Leishmania infantum promastigotes in presence o... 37859724
COLO 205 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human COLO205 cells by MTT assay 22749421
K562 IC50 = 17000.0 nM 4.77 Antiproliferative activity against human K562 cells by MTT assay 22749421
MDA-MB-231 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human MDA-MB-231 cells by MTT assay 22749421
Trypanosoma cruzi IC50 = 22670.0 nM 4.64 Antitrypanosomal activity against of Trypanosoma cruzi epimastigotes 37859724
Toxoplasma gondii IC50 = 29000.0 nM 4.54 Antiparasitic activity against tachyzoite stage of Toxoplasma gondii expressing ... 29598911
Trypanosoma cruzi IC50 = 33210.0 nM 4.48 Antitrypanosomal activity against of Trypanosoma cruzi epimastigotes in presence... 37859724
H9 IC50 = 38800.0 nM 4.41 Concentration required to inhibit uninfected H9 cell growth when tested for anti... 11354375

Literature References

PubMed DOI Target Context # Activities
27527415 10.1016/j.bmc.2016.07.068 Tyrosinase 7
27163581 10.1016/j.ejmech.2016.04.041 Poly [ADP-ribose] polymerase tankyrase-2 4
37859724 10.1039/d3md00243h Trypanosoma cruzi 3
27163581 10.1016/j.ejmech.2016.04.041 HT-29 3
37859724 10.1039/d3md00243h Leishmania infantum 3
11354375 10.1016/s0960-894x(01)00190-1 KB 2
29598911 10.1016/j.bmcl.2018.03.036 Toxoplasma gondii 2
27527415 10.1016/j.bmc.2016.07.068 NON-PROTEIN TARGET 2
37473690 10.1016/j.ejmech.2023.115631 Nuclear receptor subfamily 1 group I member 3 2
32631506 10.1016/j.bmcl.2020.127274 Adenosine receptor A2a 2
11354375 10.1016/s0960-894x(01)00190-1 H9 2
32631506 10.1016/j.bmcl.2020.127274 Adenosine receptor A1 2
22749421 10.1016/j.bmcl.2012.06.003 COLO 205 1
22749421 10.1016/j.bmcl.2012.06.003 MDA-MB-231 1
22749421 10.1016/j.bmcl.2012.06.003 NAD-dependent protein deacetylase sirtuin-1 1
11354375 10.1016/s0960-894x(01)00190-1 ADMET 1
11354375 10.1016/s0960-894x(01)00190-1 1A9 1
11354375 10.1016/s0960-894x(01)00190-1 A549 1
11354375 10.1016/s0960-894x(01)00190-1 MCF7 1
11354375 10.1016/s0960-894x(01)00190-1 SK-MEL-2 1

Data from ChEMBL 36 via Core Engine