Ligand profile

CHEMBL5405434

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3836 — na+ symporter family protein

Via homolog UniProt Q8WWT9 Formula C₁₁H₈ClF₆NO₂
pchembl 6.80 ~158.5 nM
Mol. weight 335.63 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5405434
UniProt (similar protein)
Q8WWT9
pchembl
6.800 (~158.5 nM)
Target protein
VK055_3836

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 335.63 Da
LogP (Crippen) 4.86
H-bond donors 1
H-bond acceptors 2
TPSA 38.33 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 21
Fraction sp³ C 0.36
Formula C₁₁H₈ClF₆NO₂

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 38.3
  • −1 ≤ LogP ≤ 5 4.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 335.6
  • LogP ≤ 5 4.86
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 38.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1cc(Cl)cc(C(F)(F)F)c1)OCCC(F)(F)F
InChI 
InChI=1S/C11H8ClF6NO2/c12-7-3-6(11(16,17)18)4-8(5-7)19-9(20)21-2-1-10(13,14)15/h3-5H,1-2H2,(H,19,20)
InChIKey 
YSPMJKLQVYCWHD-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
PF00939

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3836.

PDB 6

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

Ligand PDB entry

ChEMBL 26

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)