Binder profile

CHEMBL3648537

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C31H34N6O4

pchembl 8.89

Mol. weight 554.65 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648537
UniProt (similar protein): O00400
pchembl: 8.890
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 554.65 Da

LogP (Crippen) 4.96

H-bond donors 1

H-bond acceptors 9

TPSA 120.31 Å²

Rotatable bonds 8

Aromatic rings 5 / 6

Heavy atoms 41

Fraction sp³ C 0.39

Formula C31H34N6O4

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 554.7
LogP ≤ 5 4.96
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 9

Veber's rules Pass

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 120.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCOC(C)(C)C2)c2ncnn12

InChI

InChI=1S/C31H34N6O4/c1-4-5-10-26-25(28(38)36(29-32-19-33-37(26)29)22-15-16-40-31(2,3)18-22)17-20-11-13-21(14-12-20)23-8-6-7-9-24(23)27-34-30(39)41-35-27/h6-9,11-14,19,22H,4-5,10,15-18H2,1-3H3,(H,34,35,39)

InChIKey

LLZQQLZVYFTVML-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: 226716
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648537 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648537”) →

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)