Ligand profile

CHEMBL1567571

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₁₈H₁₁BrO₃
pchembl 6.55 ~281.8 nM
Mol. weight 355.19 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1567571
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 355.19 Da
LogP (Crippen) 3.87
H-bond donors 0
H-bond acceptors 3
TPSA 51.21 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.06
Formula C₁₈H₁₁BrO₃

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 51.2
  • −1 ≤ LogP ≤ 5 3.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.2
  • LogP ≤ 5 3.87
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 51.2
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)C1=C(c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChI 
InChI=1S/C18H11BrO3/c1-10(20)15-16(11-6-8-12(19)9-7-11)18(22)14-5-3-2-4-13(14)17(15)21/h2-9H,1H3
InChIKey 
AIFGMUQKEOBNOJ-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
Active
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)