Binder profile

CHEMBL3651823

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C33H39FN8O3

pchembl 8.74

Mol. weight 614.73 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3651823
UniProt (similar protein): O00400
pchembl: 8.740
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 614.73 Da

LogP (Crippen) 5.08

H-bond donors 2

H-bond acceptors 10

TPSA 136.11 Å²

Rotatable bonds 11

Aromatic rings 5 / 6

Heavy atoms 45

Fraction sp³ C 0.45

Formula C33H39FN8O3

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 614.7
LogP ≤ 5 5.08
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 11
TPSA ≤ 140 Å² 136.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCc1c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2F)c(=O)n([C@H]2CC[C@H](OCC(C)(C)O)CC2)c2ncnn12

InChI

InChI=1S/C33H39FN8O3/c1-4-5-10-29-27(17-22-12-11-21(18-28(22)34)25-8-6-7-9-26(25)30-37-39-40-38-30)31(43)41(32-35-20-36-42(29)32)23-13-15-24(16-14-23)45-19-33(2,3)44/h6-9,11-12,18,20,23-24,44H,4-5,10,13-17,19H2,1-3H3,(H,37,38,39,40)/t23-,24-

InChIKey

LXXPRMLBRPJLIY-RQNOJGIXSA-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: 226835
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3651823 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3651823”) →

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)