Ligand profile

CHEMBL1417331

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4636 — inositol monophosphatase, putative mRNA turnover protein

Via homolog UniProt P97697 Formula C₁₄H₉ClN₂O
pchembl 8.40 ~4.0 nM
Mol. weight 256.69 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1417331
UniProt (similar protein)
P97697
pchembl
8.400 (~4.0 nM)
Target protein
VK055_4636

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.69 Da
LogP (Crippen) 4.08
H-bond donors 0
H-bond acceptors 3
TPSA 35.01 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 18
Fraction sp³ C 0.00
Formula C₁₄H₉ClN₂O

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 35.0
  • −1 ≤ LogP ≤ 5 4.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.7
  • LogP ≤ 5 4.08
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 35.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Clc1ccccc1Oc1cnc2ccccc2n1
InChI 
InChI=1S/C14H9ClN2O/c15-10-5-1-4-8-13(10)18-14-9-16-11-6-2-3-7-12(11)17-14/h1-9H
InChIKey 
ARCKHELLSLDRAW-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
PF00459

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_4636.

PDB 4

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)