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Compound Detail

CHEMBL266540

QUINAZOLINONE
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O=c1[nH]cnc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL266540
Name QUINAZOLINONE
Phase Preclinical
Structure Type MOL
InChI Key QMNUDYFKZYBWQX-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

146.2
MW (Da)
0.92
ALogP
2
HBA
1
HBD
45.8
PSA (Ų)
0.60
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 C8H6N2O
MW 146.15
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness -0.87

Activity Summary

IC50 4 meas. best 5.24
Ki 3 meas. best 4.98
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.24 5.02 5750.0 3
Carbonic anhydrase 12
CHEMBL3242
 Ki 4.98 4.98 10460.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 4.8 4.8 15700.0 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
 IC50 3.46 3.46 345000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 5750.0 nM 5.24 Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry 22365563
Poly [ADP-ribose] polymerase 1 IC50 = 9500.0 nM 5.02 The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition 11689065
Carbonic anhydrase 12 Ki = 10460.0 nM 4.98 Inhibition of human recombinant carbonic anhydrase-12 preincubated for 6 hrs by ... 27939347
Poly [ADP-ribose] polymerase 1 IC50 = 15800.0 nM 4.8 Inhibition of PARP1 20364863
Carbonic anhydrase 9 Ki = 15700.0 nM 4.8 Inhibition of human recombinant carbonic anhydrase-9 preincubated for 6 hrs by s... 27939347
3-phosphoinositide-dependent protein kinase 1 IC50 = 345000.0 nM 3.46 Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotin... 24900229

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37736179 10.1021/acsmedchemlett.3c00098 RAW264.7 2
22365563 10.1016/j.ejmech.2012.02.001 Poly [ADP-ribose] polymerase 1 2
27939347 10.1016/j.bmc.2016.11.039 Carbonic anhydrase 12 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
29229205 10.1016/j.bmcl.2017.12.003 HL-60 1
29229205 10.1016/j.bmcl.2017.12.003 SGC-7901 1
29229205 10.1016/j.bmcl.2017.12.003 PC-3 1
27939347 10.1016/j.bmc.2016.11.039 Carbonic anhydrase 1 1
27939347 10.1016/j.bmc.2016.11.039 Carbonic anhydrase 2 1
27939347 10.1016/j.bmc.2016.11.039 Carbonic anhydrase 9 1
6864738 10.1021/jm00361a012 Dihydrofolate reductase 1
1271401 10.1021/jm00227a006 Dihydrofolate reductase 1
24445313 10.1016/j.ejmech.2013.12.024 NON-PROTEIN TARGET 1
24900229 10.1021/ml100136n 3-phosphoinositide-dependent protein kinase 1 1
20364863 10.1021/jm100012m Poly [ADP-ribose] polymerase 1 1
20570524 10.1016/j.bmc.2010.05.009 Purine nucleoside phosphorylase 1
9644055 10.1021/np970433o Molecular identity unknown 1
9644055 10.1021/np970433o Mus musculus 1

Data from ChEMBL 36 via Core Engine