Ligand profile

CHEMBL3904168

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P35968 Formula C₂₉H₂₄N₆O₂
pchembl 10.22 ~0.1 nM
Mol. weight 488.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3904168
UniProt (similar protein)
P35968
pchembl
10.220 (~0.1 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 488.55 Da
LogP (Crippen) 5.30
H-bond donors 2
H-bond acceptors 6
TPSA 105.56 Ų
Rotatable bonds 8
Aromatic rings 5 / 5
Heavy atoms 37
Fraction sp³ C 0.07
Formula C₂₉H₂₄N₆O₂

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 105.6
  • −1 ≤ LogP ≤ 5 5.30
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 488.6
  • LogP ≤ 5 5.30
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 105.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1
InChI 
InChI=1S/C29H24N6O2/c1-3-15-35-27(16-19(2)34-35)29(37)31-23-9-6-7-20(17-23)28(36)21-10-12-24-25(32-33-26(24)18-21)13-11-22-8-4-5-14-30-22/h3-14,16-18H,1,15H2,2H3,(H,31,37)(H,32,33)/b13-11+
InChIKey 
XUUNXZMEDFJTJM-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)