Ligand profile

CHEMBL1425137

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2863 — amino acid permease family protein

Via homolog UniProt P25376 Formula C₁₃H₁₆ClNO₂
pchembl 6.24 ~575.4 nM
Mol. weight 253.73 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1425137
UniProt (similar protein)
P25376
pchembl
6.240 (~575.4 nM)
Target protein
VK055_2863

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 253.73 Da
LogP (Crippen) 2.85
H-bond donors 1
H-bond acceptors 2
TPSA 46.17 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.38
Formula C₁₃H₁₆ClNO₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 46.2
  • −1 ≤ LogP ≤ 5 2.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 253.7
  • LogP ≤ 5 2.85
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)C(=O)C(Cl)C(=O)Nc1ccccc1
InChI 
InChI=1S/C13H16ClNO2/c1-13(2,3)11(16)10(14)12(17)15-9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,15,17)
InChIKey 
XJFGZQMRELIYGR-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
Active
Binding sites
PF00324

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2863.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 13

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)