Ligand profile

CHEMBL3690989

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₅H₂₆N₄O₂

pchembl 8.82 ~1.5 nM

Mol. weight 414.51 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3690989
UniProt (similar protein): P13866
pchembl: 8.820 (~1.5 nM)
Target protein: VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 414.51 Da

LogP (Crippen) 3.96

H-bond donors 2

H-bond acceptors 4

TPSA 76.02 Å²

Rotatable bonds 6

Aromatic rings 3 / 5

Heavy atoms 31

Fraction sp³ C 0.32

Formula C₂₅H₂₆N₄O₂

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 3.96

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 414.5
LogP ≤ 5 3.96
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)C3CNC(=O)C34CC4)nn2-c2ccccc2)c1

InChI

InChI=1S/C25H26N4O2/c1-2-7-17-8-6-9-18(14-17)21-15-22(28-29(21)19-10-4-3-5-11-19)27-23(30)20-16-26-24(31)25(20)12-13-25/h3-6,8-11,14-15,20H,2,7,12-13,16H2,1H3,(H,26,31)(H,27,28,30)

InChIKey

HJZQBUUIAFEVQT-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
Activity: 265857
Binding sites: PF00474

External resources

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

ChEMBL ChEMBL compound CHEMBL3690989 →
UniProt UniProt P13866 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3690989”) →

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)