Binder profile

CHEMBL3648549

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C32H34N6O4

pchembl 8.72

Mol. weight 566.66 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648549
UniProt (similar protein): O00400
pchembl: 8.720
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 566.66 Da

LogP (Crippen) 5.13

H-bond donors 1

H-bond acceptors 9

TPSA 120.31 Å²

Rotatable bonds 10

Aromatic rings 5 / 6

Heavy atoms 42

Fraction sp³ C 0.34

Formula C32H34N6O4

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 566.7
LogP ≤ 5 5.13
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

C=CCOC1CCC(n2c(=O)c(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c(CCC)n3ncnc23)CC1

InChI

InChI=1S/C32H34N6O4/c1-3-7-28-27(30(39)37(31-33-20-34-38(28)31)23-14-16-24(17-15-23)41-18-4-2)19-21-10-12-22(13-11-21)25-8-5-6-9-26(25)29-35-32(40)42-36-29/h4-6,8-13,20,23-24H,2-3,7,14-19H2,1H3,(H,35,36,40)

InChIKey

UBEDZVNNLJWBNV-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: 226728
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648549 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648549”) →

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)