Binder profile

CHEMBL3648596

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C38H40N6O5

pchembl 8.72

Mol. weight 660.78 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648596
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 660.78 Da

LogP (Crippen) 6.23

H-bond donors 2

H-bond acceptors 10

TPSA 140.54 Å²

Rotatable bonds 10

Aromatic rings 6 / 7

Heavy atoms 49

Fraction sp³ C 0.34

Formula C38H40N6O5

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 660.8
LogP ≤ 5 6.23
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](Oc3ccc(C(C)(C)O)cc3)CC2)c2ncnn12

InChI

InChI=1S/C38H40N6O5/c1-4-7-33-32(22-24-10-12-25(13-11-24)30-8-5-6-9-31(30)34-41-37(46)49-42-34)35(45)43(36-39-23-40-44(33)36)27-16-20-29(21-17-27)48-28-18-14-26(15-19-28)38(2,3)47/h5-6,8-15,18-19,23,27,29,47H,4,7,16-17,20-22H2,1-3H3,(H,41,42,46)/t27-,29-

InChIKey

UQLHICCAXCPNNV-KWQFAZJVSA-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: 226778
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648596 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648596”) →

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)