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Compound Detail

CHEMBL81977

3-AMINOBENZAMIDE
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NC(=O)c1cccc(N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81977
Name 3-AMINOBENZAMIDE
Phase Preclinical
Structure Type MOL
InChI Key GSCPDZHWVNUUFI-UHFFFAOYSA-N
3
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

136.2
MW (Da)
0.37
ALogP
2
HBA
2
HBD
69.1
PSA (Ų)
0.55
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 C7H8N2O
MW 136.15
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness -1.07

Activity Summary

IC50 14 meas. best 5.48
Ki 4 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 Ki 5.51 5.4575 3100.0 4
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.48 4.8008 3300.0 12
Unchecked
CHEMBL612545
 IC50 5.3 5.3 5000.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3740
 IC50 4.72 4.72 19100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 Ki = 3100.0 nM 5.51 Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme 15481984
Poly [ADP-ribose] polymerase 1 Ki = 3100.0 nM 5.51 Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1) 15109627
Poly [ADP-ribose] polymerase 1 Ki = 3100.0 nM 5.51 In vitro inhibition against PARP L713F protein 11063605
Poly [ADP-ribose] polymerase 1 IC50 = 3300.0 nM 5.48 Inhibition of human PARP1 by scintillation proximity assay 20015648
Poly [ADP-ribose] polymerase 1 IC50 = 4780.0 nM 5.32 Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured a... 28438542
Poly [ADP-ribose] polymerase 1 Ki = 5000.0 nM 5.3 Inhibition of PARP1 (unknown origin) 30684797
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of PARP in Wistar rat pancreatic islet nuclear fraction using histone... 28003142
Poly [ADP-ribose] polymerase 1 IC50 = 9005.0 nM 5.05 Inhibition of human recombinant PARP1 19125579
Poly [ADP-ribose] polymerase 1 IC50 = 11000.0 nM 4.96 Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry 22365563
Poly [ADP-ribose] polymerase 1 IC50 = 11200.0 nM 4.95 In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) po... 15293985
Poly [ADP-ribose] polymerase 1 IC50 = 17000.0 nM 4.77 Inhibition of PARP1 (unknown origin) 32717529
Poly [ADP-ribose] polymerase 1 IC50 = 19100.0 nM 4.72 Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1... 9857092
Poly [ADP-ribose] polymerase 1 IC50 = 30000.0 nM 4.52 Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in P... 16078828
Poly [ADP-ribose] polymerase 1 IC50 = 30000.0 nM 4.52 Inhibition of PARP1 20364863
Poly [ADP-ribose] polymerase 1 IC50 = 30000.0 nM 4.52 Inhibition of PARP1 (unknown origin) 23481647
Poly [ADP-ribose] polymerase 1 IC50 = 30000.0 nM 4.52 Inhibition of PARP1 (unknown origin) 25899312
Poly [ADP-ribose] polymerase 1 IC50 = 30000.0 nM 4.52 Inhibition of PARP1 (unknown origin) 26342868
Poly [ADP-ribose] polymerase 1 IC50 = 33000.0 nM 4.48 The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition 11689065

Literature References

PubMed DOI Target Context # Activities
33691794 10.1186/s13148-021-01037-1 A549 4
14684303 10.1016/j.bmcl.2003.10.007 Poly [ADP-ribose] polymerase 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
23481647 10.1016/j.bmcl.2013.02.032 Poly [ADP-ribose] polymerase 1 2
22365563 10.1016/j.ejmech.2012.02.001 Poly [ADP-ribose] polymerase 1 2
15293985 10.1021/jm0499256 ADMET 2
15481984 10.1021/jm030513r Poly [ADP-ribose] polymerase 1 1
16078828 10.1021/jm0502891 Poly [ADP-ribose] polymerase 1 1
19125579 10.1021/jm800902t Poly [ADP-ribose] polymerase 1 1
20015648 10.1016/j.bmcl.2009.12.002 Poly [ADP-ribose] polymerase 1 1
20364863 10.1021/jm100012m Poly [ADP-ribose] polymerase 1 1
17417631 10.1038/nchembio873 Unchecked 1
15293985 10.1021/jm0499256 Poly [ADP-ribose] polymerase 1 1
15109627 10.1016/j.bmcl.2004.03.017 Poly [ADP-ribose] polymerase 1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
11689065 10.1021/jm010116l Poly [ADP-ribose] polymerase 1 1
25899312 10.1016/j.bmcl.2015.04.013 Poly [ADP-ribose] polymerase 1 1
26342868 10.1016/j.bmcl.2015.08.060 Poly [ADP-ribose] polymerase 1 1
11063605 10.1021/jm000950v Poly [ADP-ribose] polymerase 1 1

Data from ChEMBL 36 via Core Engine