Ligand profile

CHEMBL126488

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3432 — H+ antiporter-2 family protein

Via homolog UniProt Q16572 Formula C₂₅H₃₂FN₃O
pchembl 7.48 ~33.1 nM
Mol. weight 409.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL126488
UniProt (similar protein)
Q16572
pchembl
7.480 (~33.1 nM)
Target protein
VK055_3432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 409.55 Da
LogP (Crippen) 3.24
H-bond donors 1
H-bond acceptors 4
TPSA 29.95 Ų
Rotatable bonds 3
Aromatic rings 2 / 5
Heavy atoms 30
Fraction sp³ C 0.52
Formula C₂₅H₃₂FN₃O

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 30.0
  • −1 ≤ LogP ≤ 5 3.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 409.5
  • LogP ≤ 5 3.24
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 30.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CC2(CCN([C@@H]3CN(Cc4ccc(F)cc4)CC[C@H]3O)CC2)c2ccccc21
InChI 
InChI=1S/C25H32FN3O/c1-27-18-25(21-4-2-3-5-22(21)27)11-14-29(15-12-25)23-17-28(13-10-24(23)30)16-19-6-8-20(26)9-7-19/h2-9,23-24,30H,10-18H2,1H3/t23-,24-/m1/s1
InChIKey 
GJLOLLQLAAFWTO-DNQXCXABSA-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
PF07690

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_3432.

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)