Binder profile

CHEMBL3648523

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C30H34N6O4

pchembl 8.82

Mol. weight 542.64 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648523
UniProt (similar protein): O00400
pchembl: 8.820
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 542.64 Da

LogP (Crippen) 4.43

H-bond donors 1

H-bond acceptors 9

TPSA 120.31 Å²

Rotatable bonds 10

Aromatic rings 5 / 5

Heavy atoms 40

Fraction sp³ C 0.37

Formula C30H34N6O4

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 542.6
LogP ≤ 5 4.43
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 9

Veber's rules Pass

Rotatable bonds ≤ 10 10
TPSA ≤ 140 Å² 120.3

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(C)(C)COC)c2nc(C)nn12

InChI

InChI=1S/C30H34N6O4/c1-6-9-25-24(27(37)35(17-30(3,4)18-39-5)28-31-19(2)33-36(25)28)16-20-12-14-21(15-13-20)22-10-7-8-11-23(22)26-32-29(38)40-34-26/h7-8,10-15H,6,9,16-18H2,1-5H3,(H,32,34,38)

InChIKey

GBRMSRMKWLJSEI-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: 226701
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648523 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648523”) →

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)