Binder profile

CHEMBL3648576

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C31H31N7O4

pchembl 8.72

Mol. weight 565.63 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648576
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 565.63 Da

LogP (Crippen) 4.47

H-bond donors 1

H-bond acceptors 10

TPSA 144.10 Å²

Rotatable bonds 9

Aromatic rings 5 / 6

Heavy atoms 42

Fraction sp³ C 0.35

Formula C31H31N7O4

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 565.6
LogP ≤ 5 4.47
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 144.1

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#N)CC2)c2ncnn12

InChI

InChI=1S/C31H31N7O4/c1-2-5-27-26(29(39)37(30-33-19-34-38(27)30)22-12-14-23(15-13-22)41-17-16-32)18-20-8-10-21(11-9-20)24-6-3-4-7-25(24)28-35-31(40)42-36-28/h3-4,6-11,19,22-23H,2,5,12-15,17-18H2,1H3,(H,35,36,40)/t22-,23-

InChIKey

PXOWXTMSJVZUHX-YHBQERECSA-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: 226756
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648576 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648576”) →

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)