Binder profile

CHEMBL3651826

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C35H42N6O5

pchembl 8.80

Mol. weight 626.76 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3651826
UniProt (similar protein): O00400
pchembl: 8.800
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 626.76 Da

LogP (Crippen) 5.33

H-bond donors 2

H-bond acceptors 10

TPSA 140.54 Å²

Rotatable bonds 10

Aromatic rings 5 / 6

Heavy atoms 46

Fraction sp³ C 0.46

Formula C35H42N6O5

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 626.8
LogP ≤ 5 5.33
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 10
TPSA ≤ 140 Å² 140.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)c(C)c2)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2nc(C)nn12

InChI

InChI=1S/C35H42N6O5/c1-6-9-30-29(19-23-12-17-26(21(2)18-23)27-10-7-8-11-28(27)31-37-34(43)46-39-31)32(42)40(33-36-22(3)38-41(30)33)24-13-15-25(16-14-24)45-20-35(4,5)44/h7-8,10-12,17-18,24-25,44H,6,9,13-16,19-20H2,1-5H3,(H,37,39,43)

InChIKey

KLXVVRHFJMDUDX-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: 198628
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3651826 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3651826”) →

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)