Ligand profile

CHEMBL1436121

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4925 — apurinic endonuclease family protein

Via homolog UniProt P0A6C1 Formula C₁₄H₁₁ClN₄O
pchembl 6.90 ~125.9 nM
Mol. weight 286.72 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1436121
UniProt (similar protein)
P0A6C1
pchembl
6.900 (~125.9 nM)
Target protein
VK055_4925

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.72 Da
LogP (Crippen) 2.29
H-bond donors 1
H-bond acceptors 4
TPSA 73.95 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.07
Formula C₁₄H₁₁ClN₄O

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 73.9
  • −1 ≤ LogP ≤ 5 2.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.7
  • LogP ≤ 5 2.29
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 73.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1.Cl
InChI 
InChI=1S/C14H10N4O.ClH/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10;/h2-6,8H,1H3,(H,17,19);1H
InChIKey 
PWTBMBAQRAOAFF-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
Not Active
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)