Binder profile

CHEMBL3648527

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C29H28F3N7O4

pchembl 8.72

Mol. weight 595.58 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648527
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 595.58 Da

LogP (Crippen) 4.71

H-bond donors 1

H-bond acceptors 10

TPSA 132.67 Å²

Rotatable bonds 10

Aromatic rings 5 / 5

Heavy atoms 43

Fraction sp³ C 0.31

Formula C29H28F3N7O4

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 595.6
LogP ≤ 5 4.71
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 10

Veber's rules Pass

Rotatable bonds ≤ 10 10
TPSA ≤ 140 Å² 132.7

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/C(=N\OCC)C(F)(F)F)c2nc(C)nn12

InChI

InChI=1S/C29H28F3N7O4/c1-4-8-23-22(26(40)38(27-33-17(3)35-39(23)27)16-24(29(30,31)32)36-42-5-2)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)25-34-28(41)43-37-25/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,34,37,41)/b36-24+

InChIKey

SKIKGUWEUXMKQK-XBQJKBNESA-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: 226705
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648527 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648527”) →

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)