Ligand profile

CHEMBL1819199

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P31639 Formula C₂₅H₃₁ClO₆S
pchembl 9.11 ~0.8 nM
Mol. weight 495.04 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1819199
UniProt (similar protein)
P31639
pchembl
9.110 (~0.8 nM)
Target protein
VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 495.04 Da
LogP (Crippen) 3.75
H-bond donors 3
H-bond acceptors 7
TPSA 88.38 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 33
Fraction sp³ C 0.52
Formula C₂₅H₃₁ClO₆S

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 88.4
  • −1 ≤ LogP ≤ 5 3.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 495.0
  • LogP ≤ 5 3.75
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 88.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChI 
InChI=1S/C25H31ClO6S/c1-33-17-7-5-15(6-8-17)11-16-12-18-20(13-19(16)26)31-10-4-2-3-9-30-14-21-22(27)23(28)24(29)25(18)32-21/h5-8,12-13,21-25,27-29H,2-4,9-11,14H2,1H3/t21-,22-,23+,24-,25+/m1/s1
InChIKey 
JLLGTIOLQFBCGJ-RXFVIIJJSA-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
277589
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)