Binder profile

CHEMBL3648588

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C29H29N5O4

pchembl 8.66

Mol. weight 511.58 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648588
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 511.58 Da

LogP (Crippen) 4.40

H-bond donors 1

H-bond acceptors 8

TPSA 107.42 Å²

Rotatable bonds 7

Aromatic rings 5 / 6

Heavy atoms 38

Fraction sp³ C 0.31

Formula C29H29N5O4

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 511.6
LogP ≤ 5 4.40
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 107.4

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)c2ccnn12

InChI

InChI=1S/C29H29N5O4/c1-2-5-25-24(28(35)33(21-13-16-37-17-14-21)26-12-15-30-34(25)26)18-19-8-10-20(11-9-19)22-6-3-4-7-23(22)27-31-29(36)38-32-27/h3-4,6-12,15,21H,2,5,13-14,16-18H2,1H3,(H,31,32,36)

InChIKey

LVXGUVPHCJYILA-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: 226770
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648588 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648588”) →

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)