Binder profile

CHEMBL3648594

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C37H36N6O5
pchembl 8.66
Mol. weight 644.73 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3648594
UniProt (similar protein)
O00400
pchembl
8.660
Target protein
PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 644.73 Da
LogP (Crippen) 6.21
H-bond donors 1
H-bond acceptors 10
TPSA 137.38 Ų
Rotatable bonds 10
Aromatic rings 6 / 7
Heavy atoms 48
Fraction sp³ C 0.30
Formula C37H36N6O5

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 644.7
  • LogP ≤ 5 6.21
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 10
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 137.4
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)=O)cc3)CC2)c2ncnn12
InChI 
InChI=1S/C37H36N6O5/c1-3-6-33-32(21-24-9-11-26(12-10-24)30-7-4-5-8-31(30)34-40-37(46)48-41-34)35(45)42(36-38-22-39-43(33)36)27-15-19-29(20-16-27)47-28-17-13-25(14-18-28)23(2)44/h4-5,7-14,17-18,22,27,29H,3,6,15-16,19-21H2,1-2H3,(H,40,41,46)/t27-,29+
InChIKey 
IHBVNYQUNZPLRU-JSEFLNQRSA-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
226776
Binding sites
PF13000

External resources

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

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)