Binder profile

CHEMBL3648539

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C31H33FN6O4

pchembl 8.89

Mol. weight 572.64 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648539
UniProt (similar protein): O00400
pchembl: 8.890
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 572.64 Da

LogP (Crippen) 5.02

H-bond donors 1

H-bond acceptors 9

TPSA 120.31 Å²

Rotatable bonds 7

Aromatic rings 5 / 6

Heavy atoms 42

Fraction sp³ C 0.39

Formula C31H33FN6O4

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 572.6
LogP ≤ 5 5.02
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 9

Veber's rules Pass

Rotatable bonds ≤ 10 7
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)cc2F)c(=O)n(C2CCOC(C)(C)C2)c2nc(C)nn12

InChI

InChI=1S/C31H33FN6O4/c1-5-8-26-24(28(39)37(29-33-18(2)35-38(26)29)21-13-14-41-31(3,4)17-21)15-20-12-11-19(16-25(20)32)22-9-6-7-10-23(22)27-34-30(40)42-36-27/h6-7,9-12,16,21H,5,8,13-15,17H2,1-4H3,(H,34,36,40)

InChIKey

HVHGLQDEIPZFRM-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: 226718
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648539 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648539”) →

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)