Binder profile

CHEMBL3648529

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C28H28N6O4

pchembl 8.66

Mol. weight 512.57 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648529
UniProt (similar protein): O00400
pchembl: 8.660
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 512.57 Da

LogP (Crippen) 3.80

H-bond donors 1

H-bond acceptors 9

TPSA 120.31 Å²

Rotatable bonds 7

Aromatic rings 5 / 6

Heavy atoms 38

Fraction sp³ C 0.32

Formula C28H28N6O4

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 1 violation

MW ≤ 500 Da 512.6
LogP ≤ 5 3.80
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 9

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 120.3

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(C2CCOCC2)c2ncnn12

InChI

InChI=1S/C28H28N6O4/c1-2-5-24-23(26(35)33(20-12-14-37-15-13-20)27-29-17-30-34(24)27)16-18-8-10-19(11-9-18)21-6-3-4-7-22(21)25-31-28(36)38-32-25/h3-4,6-11,17,20H,2,5,12-16H2,1H3,(H,31,32,36)

InChIKey

PVXNIQGHSHMYMD-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: 226707
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648529 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648529”) →

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)