Ligand profile

CHEMBL4446160

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0172 — putative N-acetyltransferase

Via homolog UniProt P48026 Formula C₁₂H₃₀N₄
Mol. weight 230.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4446160
UniProt (similar protein)
P48026
Target protein
VK055_0172

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 230.40 Da
LogP (Crippen) 0.42
H-bond donors 4
H-bond acceptors 4
TPSA 76.10 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₁₂H₃₀N₄

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 76.1
  • −1 ≤ LogP ≤ 5 0.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 230.4
  • LogP ≤ 5 0.42
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 76.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(CCN)NCCCCNC(C)CCN
InChI 
InChI=1S/C12H30N4/c1-11(5-7-13)15-9-3-4-10-16-12(2)6-8-14/h11-12,15-16H,3-10,13-14H2,1-2H3
InChIKey 
CUYBGHCEXIPBFW-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
PF00583

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_0172.

PDB 2

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

Ligand PDB entry

ChEMBL 3

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

Compound Potency (pchembl)

ZINC 34

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

Compound Similarity (Tanimoto)