Binder profile

CHEMBL3648538

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C30H31FN6O4

pchembl 9.05

Mol. weight 558.61 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648538
UniProt (similar protein): O00400
pchembl: 9.050
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 558.61 Da

LogP (Crippen) 4.63

H-bond donors 1

H-bond acceptors 9

TPSA 120.31 Å²

Rotatable bonds 8

Aromatic rings 5 / 6

Heavy atoms 41

Fraction sp³ C 0.37

Formula C30H31FN6O4

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 558.6
LogP ≤ 5 4.63
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)cc2F)c(=O)n(C2CCOCC2)c2nc(C)nn12

InChI

InChI=1S/C30H31FN6O4/c1-3-4-9-26-24(28(38)36(21-12-14-40-15-13-21)29-32-18(2)34-37(26)29)16-20-11-10-19(17-25(20)31)22-7-5-6-8-23(22)27-33-30(39)41-35-27/h5-8,10-11,17,21H,3-4,9,12-16H2,1-2H3,(H,33,35,39)

InChIKey

GVLIQIVLGVJMFI-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: 226717
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648538 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648538”) →

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)