Binder profile

CHEMBL3648610

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C32H33F3N6O5

pchembl 8.70

Mol. weight 638.65 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648610
UniProt (similar protein): O00400
pchembl: 8.700
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 638.65 Da

LogP (Crippen) 4.87

H-bond donors 2

H-bond acceptors 10

TPSA 140.54 Å²

Rotatable bonds 10

Aromatic rings 5 / 6

Heavy atoms 46

Fraction sp³ C 0.41

Formula C32H33F3N6O5

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 638.6
LogP ≤ 5 4.87
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)cc2)c(=O)n([C@H]2CC[C@H](OCC(O)C(F)(F)F)CC2)c2ncnn12

InChI

InChI=1S/C32H33F3N6O5/c1-2-5-26-25(16-19-8-10-20(11-9-19)23-6-3-4-7-24(23)28-38-31(44)46-39-28)29(43)40(30-36-18-37-41(26)30)21-12-14-22(15-13-21)45-17-27(42)32(33,34)35/h3-4,6-11,18,21-22,27,42H,2,5,12-17H2,1H3,(H,38,39,44)/t21-,22-,27?

InChIKey

GFHGHGHNGQGTOY-INCBEPGWSA-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: 226794
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648610 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648610”) →

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)