Ligand profile

CHEMBL1492010

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4646 — aminopeptidase B

Via homolog UniProt Q8IL11 Formula C₉H₇ClN₂O
Mol. weight 194.62 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1492010
UniProt (similar protein)
Q8IL11
Target protein
VK055_4646

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 194.62 Da
LogP (Crippen) 2.44
H-bond donors 2
H-bond acceptors 2
TPSA 48.91 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 13
Fraction sp³ C 0.00
Formula C₉H₇ClN₂O

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 48.9
  • −1 ≤ LogP ≤ 5 2.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 194.6
  • LogP ≤ 5 2.44
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 48.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1cc(-c2ccc(Cl)cc2)[nH]n1
InChI 
InChI=1S/C9H7ClN2O/c10-7-3-1-6(2-4-7)8-5-9(13)12-11-8/h1-5H,(H2,11,12,13)
InChIKey 
XZMSVZSBWKIRSP-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
PF00883

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_4646.

PDB 10

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

Ligand PDB entry

ChEMBL 99

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)