Ligand profile

CHEMBL3686440

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₄H₂₆N₄O₂

pchembl 8.74 ~1.8 nM

Mol. weight 402.50 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3686440
UniProt (similar protein): P13866
pchembl: 8.740 (~1.8 nM)
Target protein: VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.50 Da

LogP (Crippen) 3.81

H-bond donors 2

H-bond acceptors 4

TPSA 76.02 Å²

Rotatable bonds 6

Aromatic rings 3 / 4

Heavy atoms 30

Fraction sp³ C 0.29

Formula C₂₄H₂₆N₄O₂

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 76.0
−1 ≤ LogP ≤ 5 3.81

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 402.5
LogP ≤ 5 3.81
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

CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)nn2-c2ccccc2)c1

InChI

InChI=1S/C24H26N4O2/c1-3-8-17-9-7-10-18(13-17)21-14-22(27-28(21)19-11-5-4-6-12-19)26-24(30)20-15-25-23(29)16(20)2/h4-7,9-14,16,20H,3,8,15H2,1-2H3,(H,25,29)(H,26,27,30)/t16-,20+/m1/s1

InChIKey

YIGIQJKRHOFZTA-UZLBHIALSA-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: 265625
Binding sites: PF00474

External resources

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

ChEMBL ChEMBL compound CHEMBL3686440 →
UniProt UniProt P13866 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3686440”) →

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)