Ligand profile

CHEMBL5177048

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₁₂H₁₆ClNO
Mol. weight 225.72 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5177048
UniProt (similar protein)
Q99497
Target protein
KP13_01084

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 225.72 Da
LogP (Crippen) 3.38
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.42
Formula C₁₂H₁₆ClNO

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 29.1
  • −1 ≤ LogP ≤ 5 3.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 225.7
  • LogP ≤ 5 3.38
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(C)c1ccc(NC(=O)CCl)cc1
InChI 
InChI=1S/C12H16ClNO/c1-3-9(2)10-4-6-11(7-5-10)14-12(15)8-13/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKey 
VHCITOVVEMWCKN-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
PF01965

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_01084.

PDB 16

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

Ligand PDB entry

ChEMBL 37

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)