Ligand profile

CHEMBL3915607

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P35968 Formula C₂₈H₂₄N₆O₂
pchembl 10.52 ~0.0 nM
Mol. weight 476.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3915607
UniProt (similar protein)
P35968
pchembl
10.520 (~0.0 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 476.54 Da
LogP (Crippen) 5.14
H-bond donors 2
H-bond acceptors 6
TPSA 105.56 Ų
Rotatable bonds 7
Aromatic rings 5 / 5
Heavy atoms 36
Fraction sp³ C 0.11
Formula C₂₈H₂₄N₆O₂

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 5.14
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 476.5
  • LogP ≤ 5 5.14
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 105.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1
InChI 
InChI=1S/C28H24N6O2/c1-3-34-26(15-18(2)33-34)28(36)30-22-9-6-7-19(16-22)27(35)20-10-12-23-24(31-32-25(23)17-20)13-11-21-8-4-5-14-29-21/h4-17H,3H2,1-2H3,(H,30,36)(H,31,32)/b13-11+
InChIKey 
AMZNBJDLFWYTNW-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)