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Compound Detail

CHEMBL4303397

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Cn1cccc1/C=C1\C(=O)NC(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4303397
Phase Preclinical
Structure Type MOL
InChI Key BTYSIDSTHDDAJW-LCYFTJDESA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
1.84
ALogP
3
HBA
1
HBD
51.1
PSA (Ų)
0.62
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 C15H12N2O2
MW 252.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.04

Activity Summary

IC50 8 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 7.35 7.35 44.7 4
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 5.4 4.9 4000.0 2
Poly [ADP-ribose] polymerase 2
CHEMBL2794
 IC50 5.38 5.38 4168.7 1
Poly [ADP-ribose] polymerase 1
CHEMBL3740
 IC50 5.32 5.32 4786.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 45.0 nM 7.35 Inhibition of PARP-1 (unknown origin) 34404206
Poly [ADP-ribose] polymerase 1 IC50 = 45.0 nM 7.35 Inhibition of human PARP-1 incubated for 18 to 20 hrs by scintillation proximity... 27416328
Poly [ADP-ribose] polymerase 1 IC50 = 44.67 nM 7.35 Inhibition of human recombinant PARP-1 incubated for 30 mins by scintillation pr... 38088333
Poly [ADP-ribose] polymerase 1 IC50 = 44.67 nM 7.35 Inhibition of recombinant human PARP-1 incubated for 18 to 20 hrs in presence of... 38776379
Poly [ADP-ribose] polymerase 2 IC50 = 4000.0 nM 5.4 Inhibition of human PARP-2 incubated for 18 to 20 hrs by scintillation proximity... 27416328
Poly [ADP-ribose] polymerase 2 IC50 = 4168.69 nM 5.38 Inhibition of recombinant mouse PARP-2 incubated for 30 mins by liquid scintilla... 38088333
Poly [ADP-ribose] polymerase 1 IC50 = 4786.3 nM 5.32 Inhibition of recombinant mouse PARP-1 incubated for 16 hrs in presence of NAD+ ... 38776379
Poly [ADP-ribose] polymerase 2 IC50 = 40000.0 nM 4.4 Inhibition of PARP-2 (unknown origin) 34404206

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
38776379 10.1021/acs.jmedchem.3c02460 Poly [ADP-ribose] polymerase 1 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
34404206 10.1021/acs.jmedchem.1c00735 Poly [ADP-ribose] polymerase 1 1
34404206 10.1021/acs.jmedchem.1c00735 Poly [ADP-ribose] polymerase 2 1
34404206 10.1021/acs.jmedchem.1c00735 Unchecked 1
27416328 10.1021/acs.jmedchem.6b00055 Unchecked 1
27416328 10.1021/acs.jmedchem.6b00055 Poly [ADP-ribose] polymerase 1 1
27416328 10.1021/acs.jmedchem.6b00055 Poly [ADP-ribose] polymerase 2 1
38088333 10.1021/acs.jmedchem.3c00865 Poly [ADP-ribose] polymerase 1 1
38088333 10.1021/acs.jmedchem.3c00865 Poly [ADP-ribose] polymerase 2 1
38088333 10.1021/acs.jmedchem.3c00865 Unchecked 1
38776379 10.1021/acs.jmedchem.3c02460 Unchecked 1

Data from ChEMBL 36 via Core Engine