Ligand profile

CHEMBL3925855

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P35968 Formula C₂₅H₂₀N₆O₂
pchembl 10.70 ~0.0 nM
Mol. weight 436.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3925855
UniProt (similar protein)
P35968
pchembl
10.700 (~0.0 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 436.48 Da
LogP (Crippen) 4.91
H-bond donors 2
H-bond acceptors 6
TPSA 97.72 Ų
Rotatable bonds 6
Aromatic rings 5 / 5
Heavy atoms 33
Fraction sp³ C 0.04
Formula C₂₅H₂₀N₆O₂

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 97.7
  • −1 ≤ LogP ≤ 5 4.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 436.5
  • LogP ≤ 5 4.91
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 97.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1ccnc1C(=O)Nc1cccc(Oc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1
InChI 
InChI=1S/C25H20N6O2/c1-31-14-13-27-24(31)25(32)28-18-6-4-7-19(15-18)33-20-9-10-21-22(29-30-23(21)16-20)11-8-17-5-2-3-12-26-17/h2-16H,1H3,(H,28,32)(H,29,30)/b11-8+
InChIKey 
YZIBPVNJMUTPLI-DHZHZOJOSA-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)