Ligand profile

CHEMBL3902654

Bioactivity hit from ChEMBL on a similar protein.

Bound to: Q8NG11

Via homolog UniProt P08962 Formula C₂₅H₂₉N₉O₃
pchembl 6.92 ~120.2 nM
Mol. weight 503.57 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3902654
UniProt (similar protein)
P08962
pchembl
6.920 (~120.2 nM)
Target protein
Q8NG11

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 503.57 Da
LogP (Crippen) 1.40
H-bond donors 3
H-bond acceptors 12
TPSA 139.19 Ų
Rotatable bonds 8
Aromatic rings 4 / 6
Heavy atoms 37
Fraction sp³ C 0.36
Formula C₂₅H₂₉N₉O₃

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 139.2
  • −1 ≤ LogP ≤ 5 1.40
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 503.6
  • LogP ≤ 5 1.40
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 12
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 139.2
PAINS Alert

Matches PAINS filter: anil_di_alk_A(478). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)c(OCCO)c3)n2)n1
InChI 
InChI=1S/C25H29N9O3/c26-23-13-27-12-19(30-23)20-14-34-4-3-28-25(34)24(31-20)29-17-1-2-21(22(11-17)37-10-9-35)33-7-5-32(6-8-33)18-15-36-16-18/h1-4,11-14,18,35H,5-10,15-16H2,(H2,26,30)(H,29,31)
InChIKey 
RWEICHZKRDIUMB-UHFFFAOYSA-N

Provenance

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

Method
LigQ domain
Source
ChEMBL
Activity
312361.0
Binding sites
PF00335

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to Q8NG11.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 19

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)