Ligand profile

CHEMBL2409373

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q16572 Formula C₂₄H₃₀N₂O₂
pchembl 9.03 ~0.9 nM
Mol. weight 378.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2409373
UniProt (similar protein)
Q16572
pchembl
9.030 (~0.9 nM)
Target protein
VK055_3432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 378.52 Da
LogP (Crippen) 3.18
H-bond donors 1
H-bond acceptors 4
TPSA 43.78 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 28
Fraction sp³ C 0.46
Formula C₂₄H₃₀N₂O₂

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 43.8
  • −1 ≤ LogP ≤ 5 3.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 378.5
  • LogP ≤ 5 3.18
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 43.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)cc1
InChI 
InChI=1S/C24H30N2O2/c1-25(2)21-9-7-17(8-10-21)24(28)18-11-13-26(14-12-18)22-15-19-5-3-4-6-20(19)16-23(22)27/h3-10,18,22-23,27H,11-16H2,1-2H3/t22-,23-/m1/s1
InChIKey 
NYUJGEOQKTXABR-DHIUTWEWSA-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)