Ligand profile

CHEMBL1465659

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₁₉H₁₄ClN₃O₂
pchembl 8.60 ~2.5 nM
Mol. weight 351.79 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1465659
UniProt (similar protein)
P27695
pchembl
8.600 (~2.5 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 351.79 Da
LogP (Crippen) 4.19
H-bond donors 1
H-bond acceptors 5
TPSA 74.05 Ų
Rotatable bonds 2
Aromatic rings 4 / 4
Heavy atoms 25
Fraction sp³ C 0.05
Formula C₁₉H₁₄ClN₃O₂

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 74.1
  • −1 ≤ LogP ≤ 5 4.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 351.8
  • LogP ≤ 5 4.19
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 74.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(-c2ccc(Cl)cc2)oc(=O)c2c(N)n(-c3ccccc3)nc12
InChI 
InChI=1S/C19H14ClN3O2/c1-11-16-15(18(21)23(22-16)14-5-3-2-4-6-14)19(24)25-17(11)12-7-9-13(20)10-8-12/h2-10H,21H2,1H3
InChIKey 
UTJBBAVMVLFLHZ-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
PF03372

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_1238.

PDB 1

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

Ligand PDB entry

ChEMBL 99

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)