Ligand profile

CHEMBL1760722

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0782 — FAD binding domain protein

Via homolog UniProt P19643 Formula C₂₄H₂₀N₂O
pchembl 9.22 ~0.6 nM
Mol. weight 352.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1760722
UniProt (similar protein)
P19643
pchembl
9.220 (~0.6 nM)
Target protein
VK055_0782

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 352.44 Da
LogP (Crippen) 5.44
H-bond donors 1
H-bond acceptors 3
TPSA 33.62 Ų
Rotatable bonds 3
Aromatic rings 4 / 5
Heavy atoms 27
Fraction sp³ C 0.12
Formula C₂₄H₂₀N₂O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 33.6
  • −1 ≤ LogP ≤ 5 5.44
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 352.4
  • LogP ≤ 5 5.44
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 33.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChI 
InChI=1S/C24H20N2O/c1-27-19-12-10-16(11-13-19)22-15-23(26-25-22)24-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)24/h2-14,22,25H,15H2,1H3
InChIKey 
JMDNXKAWMPEATG-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
Binding sites
PF01593

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_0782.

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)