Ligand profile

CHEMBL3915544

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P35968 Formula C₂₆H₁₉N₅O₂S₂
pchembl 10.40 ~0.0 nM
Mol. weight 497.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3915544
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 497.61 Da
LogP (Crippen) 5.42
H-bond donors 3
H-bond acceptors 6
TPSA 99.77 Ų
Rotatable bonds 6
Aromatic rings 5 / 5
Heavy atoms 35
Fraction sp³ C 0.00
Formula C₂₆H₁₉N₅O₂S₂

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 99.8
  • −1 ≤ LogP ≤ 5 5.42
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 497.6
  • LogP ≤ 5 5.42
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 99.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)c1cccs1
InChI 
InChI=1S/C26H19N5O2S2/c32-25(30-31-26(33)24-9-5-15-34-24)20-7-1-2-8-23(20)35-18-11-12-19-21(28-29-22(19)16-18)13-10-17-6-3-4-14-27-17/h1-16H,(H,28,29)(H,30,32)(H,31,33)/b13-10+
InChIKey 
IUJBKLDZTUHJTQ-JLHYYAGUSA-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)