Binder profile

CHEMBL3648583

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C33H37FN6O5

pchembl 8.72

Mol. weight 616.69 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648583
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 616.69 Da

LogP (Crippen) 4.85

H-bond donors 2

H-bond acceptors 10

TPSA 140.54 Å²

Rotatable bonds 10

Aromatic rings 5 / 6

Heavy atoms 45

Fraction sp³ C 0.42

Formula C33H37FN6O5

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 616.7
LogP ≤ 5 4.85
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-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CC[C@H](OCC(C)(C)O)CC2)c2ncnn12

InChI

InChI=1S/C33H37FN6O5/c1-4-7-28-26(16-21-11-10-20(17-27(21)34)24-8-5-6-9-25(24)29-37-32(42)45-38-29)30(41)39(31-35-19-36-40(28)31)22-12-14-23(15-13-22)44-18-33(2,3)43/h5-6,8-11,17,19,22-23,43H,4,7,12-16,18H2,1-3H3,(H,37,38,42)/t22-,23-

InChIKey

HSIFXRZSGDVDFD-YHBQERECSA-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: 226763
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648583 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648583”) →

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)