Ligand profile

CHEMBL1578061

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt P36969 Formula C₁₆H₂₄ClNO
pchembl 6.47 ~338.8 nM
Mol. weight 281.83 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1578061
UniProt (similar protein)
P36969
pchembl
6.470 (~338.8 nM)
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 281.83 Da
LogP (Crippen) 4.54
H-bond donors 0
H-bond acceptors 1
TPSA 20.31 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 19
Fraction sp³ C 0.56
Formula C₁₆H₂₄ClNO

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 20.3
  • −1 ≤ LogP ≤ 5 4.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 281.8
  • LogP ≤ 5 4.54
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 20.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCN(C(=O)CCl)c1cccc(C)c1
InChI 
InChI=1S/C16H24ClNO/c1-3-4-5-6-7-11-18(16(19)13-17)15-10-8-9-14(2)12-15/h8-10,12H,3-7,11,13H2,1-2H3
InChIKey 
CXTUMFRDQUSBHQ-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
Binding sites
PF00255

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_31955.

PDB 3

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

Ligand PDB entry

ChEMBL 52

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)