Binder profile

CHEMBL3648551

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C30H32N6O4

pchembl 8.92

Mol. weight 540.62 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648551
UniProt (similar protein): O00400
pchembl: 8.920
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 540.62 Da

LogP (Crippen) 4.57

H-bond donors 1

H-bond acceptors 9

TPSA 120.31 Å²

Rotatable bonds 8

Aromatic rings 5 / 6

Heavy atoms 40

Fraction sp³ C 0.37

Formula C30H32N6O4

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 540.6
LogP ≤ 5 4.57
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)C2)c2ncnn12

InChI

InChI=1S/C30H32N6O4/c1-3-4-9-26-25(28(37)35(29-31-18-32-36(26)29)22-14-15-39-19(2)16-22)17-20-10-12-21(13-11-20)23-7-5-6-8-24(23)27-33-30(38)40-34-27/h5-8,10-13,18-19,22H,3-4,9,14-17H2,1-2H3,(H,33,34,38)

InChIKey

FTOXBHNSFAJYQD-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: 226730
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648551 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648551”) →

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)