Ligand profile

CHEMBL4786481

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt P36969 Formula C₁₉H₁₉N₅O₂
Mol. weight 349.39 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4786481
UniProt (similar protein)
P36969
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 349.39 Da
LogP (Crippen) 1.60
H-bond donors 1
H-bond acceptors 7
TPSA 78.43 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.26
Formula C₁₉H₁₉N₅O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 78.4
  • −1 ≤ LogP ≤ 5 1.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 349.4
  • LogP ≤ 5 1.60
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 78.4
PAINS Alert

Matches PAINS filter: anil_di_alk_A(478). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCN(c2ccc(NC3=CC(=O)c4ncncc4C3=O)cc2)CC1
InChI 
InChI=1S/C19H19N5O2/c1-23-6-8-24(9-7-23)14-4-2-13(3-5-14)22-16-10-17(25)18-15(19(16)26)11-20-12-21-18/h2-5,10-12,22H,6-9H2,1H3
InChIKey 
INZGOHBCPALCGM-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Binding sites
PF00255

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_31955.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 52

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)