Binder profile

CHEMBL3648526

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C28H28N6O3

pchembl 8.82

Mol. weight 496.57 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648526
UniProt (similar protein): O00400
pchembl: 8.820
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 496.57 Da

LogP (Crippen) 4.48

H-bond donors 1

H-bond acceptors 8

TPSA 111.08 Å²

Rotatable bonds 7

Aromatic rings 5 / 6

Heavy atoms 37

Fraction sp³ C 0.32

Formula C28H28N6O3

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.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 496.6
LogP ≤ 5 4.48
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 111.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC2)c2nc(C)nn12

InChI

InChI=1S/C28H28N6O3/c1-3-7-24-23(26(35)33(20-8-6-9-20)27-29-17(2)31-34(24)27)16-18-12-14-19(15-13-18)21-10-4-5-11-22(21)25-30-28(36)37-32-25/h4-5,10-15,20H,3,6-9,16H2,1-2H3,(H,30,32,36)

InChIKey

DHJHFYPFQRNRRH-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: 226704
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648526 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648526”) →

Other binders for this protein

Quick navigation to other ligands bound to PA4218.

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)