Ligand profile

CHEMBL207342

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q16572 Formula C₂₂H₂₈BrN₃O

pchembl 7.34 ~45.7 nM

Mol. weight 430.39 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL207342
UniProt (similar protein): Q16572
pchembl: 7.340 (~45.7 nM)
Target protein: VK055_3432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.39 Da

LogP (Crippen) 3.21

H-bond donors 1

H-bond acceptors 4

TPSA 29.95 Å²

Rotatable bonds 4

Aromatic rings 2 / 4

Heavy atoms 27

Fraction sp³ C 0.45

Formula C₂₂H₂₈BrN₃O

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 30.0
−1 ≤ LogP ≤ 5 3.21

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 430.4
LogP ≤ 5 3.21
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 30.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

OC1CCN(Cc2cccc(Br)c2)CC1N1CCN(c2ccccc2)CC1

InChI

InChI=1S/C22H28BrN3O/c23-19-6-4-5-18(15-19)16-24-10-9-22(27)21(17-24)26-13-11-25(12-14-26)20-7-2-1-3-8-20/h1-8,15,21-22,27H,9-14,16-17H2

InChIKey

KTOAHCJQSOZXQM-UHFFFAOYSA-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 CHEMBL207342 →
UniProt UniProt Q16572 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL207342”) →

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)