Ligand profile

CHEMBL3690868

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₄H₂₃ClF₂N₄O₂

pchembl 8.89 ~1.3 nM

Mol. weight 472.92 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3690868
UniProt (similar protein): P13866
pchembl: 8.890 (~1.3 nM)
Target protein: VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 472.92 Da

LogP (Crippen) 5.02

H-bond donors 2

H-bond acceptors 4

TPSA 76.02 Å²

Rotatable bonds 6

Aromatic rings 3 / 4

Heavy atoms 33

Fraction sp³ C 0.29

Formula C₂₄H₂₃ClF₂N₄O₂

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

TPSA ≤ 90 Å² 76.0
−1 ≤ LogP ≤ 5 5.02

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 472.9
LogP ≤ 5 5.02
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 76.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)nn2-c2ccccc2Cl)c1

InChI

InChI=1S/C24H23ClF2N4O2/c1-3-24(26,27)16-8-6-7-15(11-16)20-12-21(29-23(33)17-13-28-22(32)14(17)2)30-31(20)19-10-5-4-9-18(19)25/h4-12,14,17H,3,13H2,1-2H3,(H,28,32)(H,29,30,33)/t14-,17+/m1/s1

InChIKey

ZSVZONACIUEKRS-PBHICJAKSA-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
Activity: 265731
Binding sites: PF00474

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL3690868 →
UniProt UniProt P13866 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3690868”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2642.

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)