Ligand profile

CHEMBL1528757

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₁₀H₁₀F₆N₂O₂
pchembl 6.55 ~281.8 nM
Mol. weight 304.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1528757
UniProt (similar protein)
A8B2U2
pchembl
6.550 (~281.8 nM)
Target protein
HT085_RS00165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.19 Da
LogP (Crippen) 2.73
H-bond donors 2
H-bond acceptors 4
TPSA 70.50 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 20
Fraction sp³ C 0.40
Formula C₁₀H₁₀F₆N₂O₂

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 70.5
  • −1 ≤ LogP ≤ 5 2.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.2
  • LogP ≤ 5 2.73
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 70.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1cc(N)c(OCC(F)(F)F)cc1OCC(F)(F)F
InChI 
InChI=1S/C10H10F6N2O2/c11-9(12,13)3-19-7-2-8(6(18)1-5(7)17)20-4-10(14,15)16/h1-2H,3-4,17-18H2
InChIKey 
AFRMIDLDUGFWJO-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
PF01116

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00165.

PDB 6

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)