Ligand profile

CHEMBL3899609

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P35968 Formula C₃₁H₂₄N₄O₂
pchembl 10.40 ~0.0 nM
Mol. weight 484.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3899609
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 484.56 Da
LogP (Crippen) 6.10
H-bond donors 2
H-bond acceptors 4
TPSA 87.74 Ų
Rotatable bonds 7
Aromatic rings 5 / 6
Heavy atoms 37
Fraction sp³ C 0.10
Formula C₃₁H₂₄N₄O₂

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 87.7
  • −1 ≤ LogP ≤ 5 6.10
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 484.6
  • LogP ≤ 5 6.10
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 87.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1cccc(NC(=O)C2C[C@H]2c2ccccc2)c1)c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChI 
InChI=1S/C31H24N4O2/c36-30(22-12-14-25-28(34-35-29(25)18-22)15-13-23-10-4-5-16-32-23)21-9-6-11-24(17-21)33-31(37)27-19-26(27)20-7-2-1-3-8-20/h1-18,26-27H,19H2,(H,33,37)(H,34,35)/b15-13+/t26-,27?/m0/s1
InChIKey 
IFUCOSCOIWNJQX-BIQOMCPKSA-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)