Ligand profile

CHEMBL5835461

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₂H₂₃ClO₈
pchembl 9.24 ~0.6 nM
Mol. weight 450.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5835461
UniProt (similar protein)
P13866
pchembl
9.240 (~0.6 nM)
Target protein
VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 450.87 Da
LogP (Crippen) 0.73
H-bond donors 4
H-bond acceptors 8
TPSA 117.84 Ų
Rotatable bonds 4
Aromatic rings 2 / 5
Heavy atoms 31
Fraction sp³ C 0.45
Formula C₂₂H₂₃ClO₈

Drug-likeness

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

Permeability proxy Check

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 117.8
  • −1 ≤ LogP ≤ 5 0.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 450.9
  • LogP ≤ 5 0.73
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 117.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@@]12CO[C@@](c3ccc(Cl)c(Cc4ccc5c(c4)OCCO5)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChI 
InChI=1S/C22H23ClO8/c23-15-3-2-14(22-20(27)18(25)19(26)21(10-24,31-22)11-30-22)9-13(15)7-12-1-4-16-17(8-12)29-6-5-28-16/h1-4,8-9,18-20,24-27H,5-7,10-11H2/t18-,19-,20+,21-,22-/m0/s1
InChIKey 
QRZMCTFJNNRUKJ-CUUWFGFTSA-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
804306
Binding sites
PF00474

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_2642.

ChEMBL 99

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)