Ligand profile

CHEMBL3894732

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P35968 Formula C₃₀H₂₁N₅O₂
pchembl 10.03 ~0.1 nM
Mol. weight 483.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3894732
UniProt (similar protein)
P35968
pchembl
10.030 (~0.1 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.53 Da
LogP (Crippen) 6.09
H-bond donors 3
H-bond acceptors 4
TPSA 103.53 Ų
Rotatable bonds 6
Aromatic rings 6 / 6
Heavy atoms 37
Fraction sp³ C 0.00
Formula C₃₀H₂₁N₅O₂

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 103.5
  • −1 ≤ LogP ≤ 5 6.09
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 483.5
  • LogP ≤ 5 6.09
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 103.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1cccc(NC(=O)c2cccc3[nH]ccc23)c1)c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChI 
InChI=1S/C30H21N5O2/c36-29(20-10-12-25-27(34-35-28(25)18-20)13-11-21-6-1-2-15-31-21)19-5-3-7-22(17-19)33-30(37)24-8-4-9-26-23(24)14-16-32-26/h1-18,32H,(H,33,37)(H,34,35)/b13-11+
InChIKey 
WUJNINTYNJYLEK-ACCUITESSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ domain
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF07714

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to P10721.

PDB 233

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)