Ligand profile

CHEMBL339858

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04575 — Putative metabolite transport protein

Via homolog UniProt Q63089 Formula C₂₅H₂₇N₂⁺
pchembl 6.96 ~109.6 nM
Mol. weight 355.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL339858
UniProt (similar protein)
Q63089
pchembl
6.960 (~109.6 nM)
Target protein
KP13_04575

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.51 Da
LogP (Crippen) 5.99
H-bond donors 0
H-bond acceptors 1
TPSA 7.12 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.24
Formula C₂₅H₂₇N₂⁺

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.

  • TPSA ≤ 90 Ų 7.1
  • −1 ≤ LogP ≤ 5 5.99
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 355.5
  • LogP ≤ 5 5.99
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 7.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2ccccc21
InChI 
InChI=1S/C25H27N2/c1-18(2)26-16-15-21(23-10-6-8-12-25(23)26)17-22-14-13-20-9-5-7-11-24(20)27(22)19(3)4/h5-19H,1-4H3/q+1
InChIKey 
TYFOKKOWQOKKCH-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Activity
inhibitor [Ki=0.11uM]
Binding sites
PF00083

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04575.

ChEMBL 22

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)