Ligand profile

CHEMBL4070727

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P31639 Formula C₂₂H₂₃ClF₂O₇
pchembl 9.00 ~1.0 nM
Mol. weight 472.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4070727
UniProt (similar protein)
P31639
pchembl
9.000 (~1.0 nM)
Target protein
VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 472.87 Da
LogP (Crippen) 2.56
H-bond donors 3
H-bond acceptors 7
TPSA 97.61 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 32
Fraction sp³ C 0.45
Formula C₂₂H₂₃ClF₂O₇

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 2.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 472.9
  • LogP ≤ 5 2.56
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 97.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ccc(Cc2cc([C@]34OC[C@](OC(F)F)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChI 
InChI=1S/C22H23ClF2O7/c1-2-29-15-6-3-12(4-7-15)9-13-10-14(5-8-16(13)23)22-19(28)17(26)18(27)21(32-22,11-30-22)31-20(24)25/h3-8,10,17-20,26-28H,2,9,11H2,1H3/t17-,18-,19+,21-,22-/m0/s1
InChIKey 
KFNBODGMHYCMQN-GVMRPCBKSA-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
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)