Ligand profile

CHEMBL3690960

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₅H₂₈N₄O₂

pchembl 8.66 ~2.2 nM

Mol. weight 416.53 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3690960
UniProt (similar protein): P13866
pchembl: 8.660 (~2.2 nM)
Target protein: VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 416.53 Da

LogP (Crippen) 4.18

H-bond donors 2

H-bond acceptors 4

TPSA 76.02 Å²

Rotatable bonds 6

Aromatic rings 3 / 4

Heavy atoms 31

Fraction sp³ C 0.32

Formula C₂₅H₂₈N₄O₂

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 4.18

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 416.5
LogP ≤ 5 4.18
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)C3)nn2-c2cc(C)ccc2C)c1

InChI

InChI=1S/C25H28N4O2/c1-4-6-18-7-5-8-19(12-18)22-14-23(27-25(31)20-13-24(30)26-15-20)28-29(22)21-11-16(2)9-10-17(21)3/h5,7-12,14,20H,4,6,13,15H2,1-3H3,(H,26,30)(H,27,28,31)/t20-/m0/s1

InChIKey

QATJDTUWNKRPAD-FQEVSTJZSA-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: 265826
Binding sites: PF00474

External resources

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

ChEMBL ChEMBL compound CHEMBL3690960 →
UniProt UniProt P13866 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3690960”) →

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)