Binder profile

CHEMBL3652784

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1523 — xanthine dehydrogenase

Via homolog UniProt P80457 C18H18N4O2

pchembl 8.30

Mol. weight 322.37 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3652784
UniProt (similar protein): P80457
pchembl: 8.300
Target protein: PA1523

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 322.37 Da

LogP (Crippen) 3.44

H-bond donors 1

H-bond acceptors 5

TPSA 83.84 Å²

Rotatable bonds 3

Aromatic rings 3 / 3

Heavy atoms 24

Fraction sp³ C 0.28

Formula C18H18N4O2

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.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 322.4
LogP ≤ 5 3.44
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 83.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)(C)Cn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21

InChI

InChI=1S/C18H18N4O2/c1-18(2,3)11-21-9-12(7-19)15-6-14(4-5-16(15)21)22-10-13(8-20-22)17(23)24/h4-6,8-10H,11H2,1-3H3,(H,23,24)

InChIKey

ZVYXUWSRXIVRLC-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Source: ChEMBL
Activity: 250101
Curation: pdb_similarity_tanimoto
Binding sites: PF02738' 'PF20256

External resources

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

ChEMBL ChEMBL compound CHEMBL3652784 →
UniProt UniProt P80457 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3652784”) →

Other binders for this protein

Quick navigation to other ligands bound to PA1523.

PDB 20

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

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)