Ligand profile

CHEMBL1510832

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4127 — phosphoglycerate kinase family protein

Via homolog UniProt P07378 Formula C₁₅H₁₀ClF₃N₂O₄
Mol. weight 374.70 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1510832
UniProt (similar protein)
P07378
Target protein
VK055_4127

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.70 Da
LogP (Crippen) 3.54
H-bond donors 1
H-bond acceptors 5
TPSA 81.43 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.13
Formula C₁₅H₁₀ClF₃N₂O₄

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 81.4
  • −1 ≤ LogP ≤ 5 3.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 374.7
  • LogP ≤ 5 3.54
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 81.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(COC(=O)/C=C/c1ccco1)Nc1ncc(C(F)(F)F)cc1Cl
InChI 
InChI=1S/C15H10ClF3N2O4/c16-11-6-9(15(17,18)19)7-20-14(11)21-12(22)8-25-13(23)4-3-10-2-1-5-24-10/h1-7H,8H2,(H,20,21,22)/b4-3+
InChIKey 
FVHPVRJOGVLGHY-ONEGZZNKSA-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
PF00162

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_4127.

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)