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Compound Detail

CHEMBL45245

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O=c1[nH]c2ccccc2c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45245
Phase Preclinical
Structure Type MOL
InChI Key RZFVLEJOHSLEFR-UHFFFAOYSA-N
9
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

195.2
MW (Da)
2.68
ALogP
1
HBA
1
HBD
32.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H9NO
MW 195.22
Aromatic Rings 3
Heavy Atoms 15
NP-Likeness -0.35

Activity Summary

IC50 17 meas. best 7.86
EC50 3 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 7.86 7.855 13.8 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 7.8 7.8 16.0 1
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.96 6.955 110.0 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 6.52 6.4343 300.0 7
Poly [ADP-ribose] polymerase 1
CHEMBL5691
 IC50 6.52 6.52 300.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 EC50 6.03 6.03 945.0 1
Protein mono-ADP-ribosyltransferase PARP15
CHEMBL2176778
 IC50 5.62 5.61 2400.0 2
Cortical neurone
CHEMBL5314314
 EC50 5.62 5.62 2373.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.0 5.0 10000.0 2
G-protein coupled receptor 3
CHEMBL4523856
 EC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 13.8 nM 7.86 Inhibition of human N-terminal 6xhis-tagged ARTD6 (873 to 1161) expressed in Esc... 24900770
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 14.0 nM 7.85 Inhibition of human N-terminal 6xhis-tagged ARTD6 (873 to 1161) expressed in Esc... 24900770
Cytochrome P450 1A2 IC50 = 16.0 nM 7.8 DRUGMATRIX: CYP450, 1A2 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) -
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 110.0 nM 6.96 Inhibition of human 6xhis-tagged ARTD5 (1030 to 1317) expressed in Escherichia c... 24900770
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 112.2 nM 6.95 Inhibition of human 6xhis-tagged ARTD5 (1030 to 1317) expressed in Escherichia c... 24900770
Poly [ADP-ribose] polymerase 1 IC50 = 300.0 nM 6.52 The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition 11689065
Poly [ADP-ribose] polymerase 1 IC50 = 300.0 nM 6.52 Inhibition of PARP1 20364863
Poly [ADP-ribose] polymerase 1 IC50 = 300.0 nM 6.52 Inhibition of calf thymus ARTD1 assessed as incorporation of [Ade-U-14C]-NAD+ af... 24900770
Poly [ADP-ribose] polymerase 1 IC50 = 300.0 nM 6.52 Inhibition of PARP1 (unknown origin) 32717529
Poly [ADP-ribose] polymerase 1 IC50 = 350.0 nM 6.46 Inhibitory activity against Poly (ADP-ribose) polymerase 1 12825952
Poly [ADP-ribose] polymerase 1 IC50 = 350.0 nM 6.46 Inhibition of human recombinant Poly (ADP-ribose) polymerase 1 12852955
Poly [ADP-ribose] polymerase 1 IC50 = 520.0 nM 6.28 Inhibitory concentration against purified recombinant human Poly (ADP-ribose) po... 11425538
Poly [ADP-ribose] polymerase 1 IC50 = 520.0 nM 6.28 Inhibition of PARP-1 (unknown origin) 24815508
Poly [ADP-ribose] polymerase 1 EC50 = 945.0 nM 6.03 Inhibition of human PARP1 in HEK293 cells assessed as prevention of in MNNG-indu... -
Cortical neurone EC50 = 2373.0 nM 5.62 Neuroprotective activity in mouse mixed cortical cells assessed as reduction in ... -
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 2400.0 nM 5.62 Inhibition of N-terminal His-tagged human PARP15 catalytic domain (481 to 678 re... -
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 2511.89 nM 5.6 Inhibition of N-terminal His-tagged human PARP15 catalytic domain (481 to 678 re... -
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
G-protein coupled receptor 3 EC50 = 45000.0 nM 4.35 Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in... 37541631

Literature References

PubMed DOI Target Context # Activities
37541631 10.1016/j.bmcl.2023.129427 G-protein coupled receptor 3 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
19734910 10.1038/nchembio.215 Plasmodium falciparum 2
24900770 10.1021/ml400292s Poly [ADP-ribose] polymerase tankyrase-1 2
24900770 10.1021/ml400292s Poly [ADP-ribose] polymerase tankyrase-2 2
23816373 10.1016/j.bmcl.2013.06.015 HCT-116 1
32717529 10.1016/j.ejmech.2020.112570 Poly [ADP-ribose] polymerase 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
24815508 10.1016/j.bmcl.2014.04.061 Poly [ADP-ribose] polymerase 1 1
- 10.1039/C1MD00021G Cortical neurone 1
- 10.1039/C1MD00021G Poly [ADP-ribose] polymerase 1 1
24900770 10.1021/ml400292s Poly [ADP-ribose] polymerase 1 1
12825952 10.1021/jm030109s Poly [ADP-ribose] polymerase 1 1
23816373 10.1016/j.bmcl.2013.06.015 HL-60 1
17417631 10.1038/nchembio873 Unchecked 1
20364863 10.1021/jm100012m Poly [ADP-ribose] polymerase 1 1
19282171 10.1016/j.bmcl.2009.02.077 Potassium voltage-gated channel subfamily A member 3 1
12852955 10.1016/s0960-894x(03)00465-7 Poly [ADP-ribose] polymerase 1 1
11425538 10.1016/s0960-894x(01)00281-5 Poly [ADP-ribose] polymerase 1 1
11689065 10.1021/jm010116l Poly [ADP-ribose] polymerase 1 1

Data from ChEMBL 36 via Core Engine