Ligand profile

CHEMBL5862003

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P04049 Formula C₂₆H₂₄F₂N₄O₂
pchembl 10.00 ~0.1 nM
Mol. weight 462.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5862003
UniProt (similar protein)
P04049
pchembl
10.000 (~0.1 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 462.50 Da
LogP (Crippen) 5.34
H-bond donors 1
H-bond acceptors 5
TPSA 58.87 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 34
Fraction sp³ C 0.23
Formula C₂₆H₂₄F₂N₄O₂

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 58.9
  • −1 ≤ LogP ≤ 5 5.34
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 462.5
  • LogP ≤ 5 5.34
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 58.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(NC(=O)c2cccc(C(F)F)c2)cc1-c1cc(N2CCOCC2)c2nccn2c1
InChI 
InChI=1S/C26H24F2N4O2/c1-17-5-6-21(30-26(33)19-4-2-3-18(13-19)24(27)28)15-22(17)20-14-23(31-9-11-34-12-10-31)25-29-7-8-32(25)16-20/h2-8,13-16,24H,9-12H2,1H3,(H,30,33)
InChIKey 
DPTXNTRRZXCRJM-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
738211
Curation
pdb_similarity_tanimoto
Binding sites
PF00069

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)