Ligand profile

CHEMBL1398964

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02160 — Phosphoglycerate kinase

Via homolog UniProt Q4GZG4 Formula C₁₈H₁₀ClF₃N₂O₄
Mol. weight 410.74 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1398964
UniProt (similar protein)
Q4GZG4
Target protein
KP13_02160

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 410.74 Da
LogP (Crippen) 4.54
H-bond donors 1
H-bond acceptors 4
TPSA 83.11 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 28
Fraction sp³ C 0.06
Formula C₁₈H₁₀ClF₃N₂O₄

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 83.1
  • −1 ≤ LogP ≤ 5 4.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 410.7
  • LogP ≤ 5 4.54
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 83.1
PAINS Alert

Matches PAINS filter: ene_five_het_A(201). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cc(N2N=C(C(F)(F)F)/C(=C/C=C/c3ccco3)C2=O)ccc1Cl
InChI 
InChI=1S/C18H10ClF3N2O4/c19-14-7-6-10(9-13(14)17(26)27)24-16(25)12(15(23-24)18(20,21)22)5-1-3-11-4-2-8-28-11/h1-9H,(H,26,27)/b3-1+,12-5-
InChIKey 
SOXPXFNHPPANGT-AVFBQEPNSA-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 KP13_02160.

PDB 3

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)