Binder profile

CHEMBL3648541

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: CHEMBL3648541
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([C@@H]2C[C@@H](C)O[C@@H](C)C2)c2ncnn12

InChI

InChI=1S/C31H34N6O4/c1-4-5-10-27-26(29(38)36(30-32-18-33-37(27)30)23-15-19(2)40-20(3)16-23)17-21-11-13-22(14-12-21)24-8-6-7-9-25(24)28-34-31(39)41-35-28/h6-9,11-14,18-20,23H,4-5,10,15-17H2,1-3H3,(H,34,35,39)/t19-,20+,23-

InChIKey

ITPVLKMMBRJIQE-JHDGKUDLSA-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: 226720
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648541 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648541”) →

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)