Ligand profile

CHEMBL1822392

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q16572 Formula C₂₅H₃₂N₂O₃

pchembl 7.36 ~43.7 nM

Mol. weight 408.54 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1822392
UniProt (similar protein): Q16572
pchembl: 7.360 (~43.7 nM)
Target protein: VK055_3432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.54 Da

LogP (Crippen) 3.23

H-bond donors 1

H-bond acceptors 5

TPSA 53.01 Å²

Rotatable bonds 6

Aromatic rings 2 / 4

Heavy atoms 30

Fraction sp³ C 0.48

Formula C₂₅H₃₂N₂O₃

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 53.0
−1 ≤ LogP ≤ 5 3.23

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 408.5
LogP ≤ 5 3.23
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 53.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4ccccc4)C[C@@H]3O)CC2)cc1

InChI

InChI=1S/C25H32N2O3/c1-30-22-9-7-20(8-10-22)25(29)21-11-15-27(16-12-21)23-13-14-26(18-24(23)28)17-19-5-3-2-4-6-19/h2-10,21,23-24,28H,11-18H2,1H3/t23-,24-/m0/s1

InChIKey

KUFTUVFIQNYLQT-ZEQRLZLVSA-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.

ChEMBL ChEMBL compound CHEMBL1822392 →
UniProt UniProt Q16572 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1822392”) →

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)