Ligand profile

CHEMBL3545335

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P35968 Formula C₂₆H₂₂FN₇O
pchembl 10.40 ~0.0 nM
Mol. weight 467.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3545335
UniProt (similar protein)
P35968
pchembl
10.400 (~0.0 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 467.51 Da
LogP (Crippen) 5.31
H-bond donors 3
H-bond acceptors 6
TPSA 100.52 Ų
Rotatable bonds 6
Aromatic rings 5 / 5
Heavy atoms 35
Fraction sp³ C 0.08
Formula C₂₆H₂₂FN₇O

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 100.5
  • −1 ≤ LogP ≤ 5 5.31
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 467.5
  • LogP ≤ 5 5.31
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 100.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1
InChI 
InChI=1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32)/b11-8+
InChIKey 
JXSVVZKPEDIRTN-DHZHZOJOSA-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)