Ligand profile

CHEMBL5966098

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P04049 Formula C₂₆H₂₈F₂N₄O₃
pchembl 10.00 ~0.1 nM
Mol. weight 482.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5966098
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 482.53 Da
LogP (Crippen) 4.44
H-bond donors 1
H-bond acceptors 6
TPSA 76.46 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 35
Fraction sp³ C 0.35
Formula C₂₆H₂₈F₂N₄O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 76.5
  • −1 ≤ LogP ≤ 5 4.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 482.5
  • LogP ≤ 5 4.44
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 76.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCn1c(N2CCOCC2)cc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1=O
InChI 
InChI=1S/C26H28F2N4O3/c1-4-32-23(31-9-11-35-12-10-31)14-19(15-24(32)33)21-16-20(6-5-17(21)2)30-25(34)18-7-8-29-22(13-18)26(3,27)28/h5-8,13-16H,4,9-12H2,1-3H3,(H,30,34)
InChIKey 
TVZOOFYXXUNQKB-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
737573
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)