Binder profile

CHEMBL3648560

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C33H36N6O5

pchembl 8.72

Mol. weight 596.69 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648560
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 596.69 Da

LogP (Crippen) 5.08

H-bond donors 1

H-bond acceptors 10

TPSA 129.54 Å²

Rotatable bonds 7

Aromatic rings 5 / 7

Heavy atoms 44

Fraction sp³ C 0.42

Formula C33H36N6O5

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 596.7
LogP ≤ 5 5.08
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 10

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 129.5

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(C2CCC3(CC2)OCC(C)(C)O3)c2ncnn12

InChI

InChI=1S/C33H36N6O5/c1-4-7-27-26(18-21-10-12-22(13-11-21)24-8-5-6-9-25(24)28-36-31(41)43-37-28)29(40)38(30-34-20-35-39(27)30)23-14-16-33(17-15-23)42-19-32(2,3)44-33/h5-6,8-13,20,23H,4,7,14-19H2,1-3H3,(H,36,37,41)

InChIKey

LPACYSJRGFBDTE-UHFFFAOYSA-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: 226740
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648560 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648560”) →

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)