Ligand profile

CHEMBL5639694

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P36888 Formula C₂₃H₂₅N₇O₂
pchembl 10.20 ~0.1 nM
Mol. weight 431.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5639694
UniProt (similar protein)
P36888
pchembl
10.200 (~0.1 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 431.50 Da
LogP (Crippen) 2.03
H-bond donors 4
H-bond acceptors 6
TPSA 110.96 Ų
Rotatable bonds 4
Aromatic rings 4 / 6
Heavy atoms 32
Fraction sp³ C 0.35
Formula C₂₃H₂₅N₇O₂

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 111.0
  • −1 ≤ LogP ≤ 5 2.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 431.5
  • LogP ≤ 5 2.03
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 111.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N[C@@H]1CCNC1)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChI 
InChI=1S/C23H25N7O2/c31-23(25-15-5-6-24-13-15)14-1-3-18-17(11-14)21(29-28-18)22-26-19-4-2-16(12-20(19)27-22)30-7-9-32-10-8-30/h1-4,11-12,15,24H,5-10,13H2,(H,25,31)(H,26,27)(H,28,29)/t15-/m1/s1
InChIKey 
AWJLMTZDFIOWJO-OAHLLOKOSA-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)