Ligand profile

CHEMBL3962740

Bioactivity hit from ChEMBL on a similar protein.

Bound to: Q8NG11

Via homolog UniProt P08962 Formula C₁₉H₁₈N₆O₂
pchembl 6.13 ~741.3 nM
Mol. weight 362.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3962740
UniProt (similar protein)
P08962
pchembl
6.130 (~741.3 nM)
Target protein
Q8NG11

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 362.39 Da
LogP (Crippen) 3.13
H-bond donors 2
H-bond acceptors 8
TPSA 99.59 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 27
Fraction sp³ C 0.11
Formula C₁₉H₁₈N₆O₂

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 99.6
  • −1 ≤ LogP ≤ 5 3.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 362.4
  • LogP ≤ 5 3.13
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 99.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(Nc2nc(-c3ccc(N)nc3)cn3ccnc23)cc1OC
InChI 
InChI=1S/C19H18N6O2/c1-26-15-5-4-13(9-16(15)27-2)23-18-19-21-7-8-25(19)11-14(24-18)12-3-6-17(20)22-10-12/h3-11H,1-2H3,(H2,20,22)(H,23,24)
InChIKey 
UUGFFVXOVKEYMH-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
312367.0
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)