Binder profile

CHEMBL3648540

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C32H36N6O4

pchembl 8.85

Mol. weight 568.68 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648540
UniProt (similar protein): O00400
pchembl: 8.850
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 568.68 Da

LogP (Crippen) 5.27

H-bond donors 1

H-bond acceptors 9

TPSA 120.31 Å²

Rotatable bonds 8

Aromatic rings 5 / 6

Heavy atoms 42

Fraction sp³ C 0.41

Formula C32H36N6O4

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 Fail 2 violations

MW ≤ 500 Da 568.7
LogP ≤ 5 5.27
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)(C)C2)c2nc(C)nn12

InChI

InChI=1S/C32H36N6O4/c1-5-6-11-27-26(29(39)37(30-33-20(2)35-38(27)30)23-16-17-41-32(3,4)19-23)18-21-12-14-22(15-13-21)24-9-7-8-10-25(24)28-34-31(40)42-36-28/h7-10,12-15,23H,5-6,11,16-19H2,1-4H3,(H,34,36,40)

InChIKey

MWAHGVJGCAYJQF-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: 226719
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648540 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648540”) →

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)