Ligand profile

CHEMBL1255654

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4925 — apurinic endonuclease family protein

Via homolog UniProt P0A6C1 Formula C₁₅H₂₅ClN₂O₂
pchembl 6.00 ~1.0 µM
Mol. weight 300.83 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1255654
UniProt (similar protein)
P0A6C1
pchembl
6.000 (~1.0 µM)
Target protein
VK055_4925

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.83 Da
LogP (Crippen) 3.04
H-bond donors 1
H-bond acceptors 4
TPSA 41.57 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 20
Fraction sp³ C 0.53
Formula C₁₅H₂₅ClN₂O₂

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 41.6
  • −1 ≤ LogP ≤ 5 3.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 300.8
  • LogP ≤ 5 3.04
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 41.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl
InChI 
InChI=1S/C15H24N2O2.ClH/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3;/h6-9,16H,4-5,10-12H2,1-3H3;1H
InChIKey 
PPWHTZKZQNXVAE-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
Inconclusive
Binding sites
PF01261

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_4925.

PDB 1

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

Ligand PDB entry

ChEMBL 63

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)