Ligand profile

CHEMBL5568511

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03684 — Ubiquinol oxidase subunit 1

Via homolog UniProt P00395 Formula C₁₉H₁₉N₃O₃
pchembl 6.49 ~323.6 nM
Mol. weight 337.38 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5568511
UniProt (similar protein)
P00395
pchembl
6.490 (~323.6 nM)
Target protein
KP13_03684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 337.38 Da
LogP (Crippen) 2.85
H-bond donors 3
H-bond acceptors 5
TPSA 87.38 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.16
Formula C₁₉H₁₉N₃O₃

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 87.4
  • −1 ≤ LogP ≤ 5 2.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 337.4
  • LogP ≤ 5 2.85
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 87.4
PAINS Alert

Matches PAINS filter: het_5_pyrazole_OH(14). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1nn(-c2ccccc2)c(O)c1Cc1ccc(C(=O)NO)cc1
InChI 
InChI=1S/C19H19N3O3/c1-2-17-16(12-13-8-10-14(11-9-13)18(23)21-25)19(24)22(20-17)15-6-4-3-5-7-15/h3-11,24-25H,2,12H2,1H3,(H,21,23)
InChIKey 
KVTNZOVWMWHYGV-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
Binding sites
PF00115

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_03684.

PDB 30

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

Ligand PDB entry

ChEMBL 8

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)