Binder profile

CHEMBL3648516

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C29H30N6O4

pchembl 8.74

Mol. weight 526.60 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648516
UniProt (similar protein): O00400
pchembl: 8.740
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 526.60 Da

LogP (Crippen) 4.06

H-bond donors 1

H-bond acceptors 9

TPSA 128.15 Å²

Rotatable bonds 8

Aromatic rings 5 / 5

Heavy atoms 39

Fraction sp³ C 0.31

Formula C29H30N6O4

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 526.6
LogP ≤ 5 4.06
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 9

Veber's rules Pass

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 128.2

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(CC(=O)C(C)(C)C)c2ncnn12

InChI

InChI=1S/C29H30N6O4/c1-5-8-23-22(26(37)34(16-24(36)29(2,3)4)27-30-17-31-35(23)27)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)25-32-28(38)39-33-25/h6-7,9-14,17H,5,8,15-16H2,1-4H3,(H,32,33,38)

InChIKey

AWKUGINBKMRYQF-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: 226693
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648516 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648516”) →

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)