Ligand profile

CHEMBL3703852

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P31639 Formula C₂₂H₂₅ClO₇S
pchembl 9.20 ~0.6 nM
Mol. weight 468.96 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3703852
UniProt (similar protein)
P31639
pchembl
9.200 (~0.6 nM)
Target protein
VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 468.96 Da
LogP (Crippen) 2.55
H-bond donors 3
H-bond acceptors 8
TPSA 97.61 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 31
Fraction sp³ C 0.45
Formula C₂₂H₂₅ClO₇S

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 97.6
  • −1 ≤ LogP ≤ 5 2.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 469.0
  • LogP ≤ 5 2.55
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 97.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(Cl)c(Cc2ccc3c(c2)OCCO3)cc1[C@@H]1O[C@H](SC)[C@@H](O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C22H25ClO7S/c1-27-16-10-14(23)12(7-11-3-4-15-17(8-11)29-6-5-28-15)9-13(16)21-19(25)18(24)20(26)22(30-21)31-2/h3-4,8-10,18-22,24-26H,5-7H2,1-2H3/t18-,19-,20+,21+,22-/m1/s1
InChIKey 
CFQCSVAFMJYVNQ-LXHROKJGSA-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
302217
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_3809.

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)