Binder profile

CHEMBL3648572

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C36H44N6O5

pchembl 8.70

Mol. weight 640.78 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648572
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 640.78 Da

LogP (Crippen) 5.80

H-bond donors 2

H-bond acceptors 10

TPSA 140.54 Å²

Rotatable bonds 12

Aromatic rings 5 / 6

Heavy atoms 47

Fraction sp³ C 0.47

Formula C36H44N6O5

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 640.8
LogP ≤ 5 5.80
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 12
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)(CC)CC)CC2)c2nc(C)nn12

InChI

InChI=1S/C36H44N6O5/c1-5-10-31-30(21-24-13-15-25(16-14-24)28-11-8-9-12-29(28)32-38-35(44)47-40-32)33(43)41(34-37-23(4)39-42(31)34)26-17-19-27(20-18-26)46-22-36(45,6-2)7-3/h8-9,11-16,26-27,45H,5-7,10,17-22H2,1-4H3,(H,38,40,44)/t26-,27-

InChIKey

CTFRDWHSADWQCK-MCZWQBSQSA-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: 226752
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648572 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648572”) →

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)