Ligand profile

CHEMBL3973635

Bioactivity hit from ChEMBL on a similar protein.

Bound to: Q8NG11

Via homolog UniProt P08962 Formula C₂₄H₂₉N₉O₂
pchembl 6.89 ~128.8 nM
Mol. weight 475.56 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3973635
UniProt (similar protein)
P08962
pchembl
6.890 (~128.8 nM)
Target protein
Q8NG11

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 475.56 Da
LogP (Crippen) 1.23
H-bond donors 4
H-bond acceptors 11
TPSA 140.96 Ų
Rotatable bonds 8
Aromatic rings 4 / 5
Heavy atoms 35
Fraction sp³ C 0.33
Formula C₂₄H₂₉N₉O₂

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 141.0
  • −1 ≤ LogP ≤ 5 1.23
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 475.6
  • LogP ≤ 5 1.23
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 141.0
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(CC(CO)CO)CC4)cc3)n2)n1
InChI 
InChI=1S/C24H29N9O2/c25-22-12-26-11-20(29-22)21-14-33-6-5-27-24(33)23(30-21)28-18-1-3-19(4-2-18)32-9-7-31(8-10-32)13-17(15-34)16-35/h1-6,11-12,14,17,34-35H,7-10,13,15-16H2,(H2,25,29)(H,28,30)
InChIKey 
ZJIGGUNEWCTZJO-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
312362.0
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)