Ligand profile

CHEMBL3656892

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₆H₃₁N₅O₂
pchembl 9.14 ~0.7 nM
Mol. weight 565.68 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3656892
UniProt (similar protein)
P06881
pchembl
9.140 (~0.7 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 565.68 Da
LogP (Crippen) 4.90
H-bond donors 2
H-bond acceptors 5
TPSA 87.22 Ų
Rotatable bonds 5
Aromatic rings 5 / 8
Heavy atoms 43
Fraction sp³ C 0.22
Formula C₃₆H₃₁N₅O₂

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 87.2
  • −1 ≤ LogP ≤ 5 4.90
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 565.7
  • LogP ≤ 5 4.90
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 87.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1N[C@H](Cc2ccccc2)CN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)C1c1ccccc1
InChI 
InChI=1S/C36H31N5O2/c42-34-32(24-10-5-2-6-11-24)41(22-29(39-34)16-23-8-3-1-4-9-23)21-28-14-13-25-17-26-19-36(20-27(26)18-31(25)38-28)30-12-7-15-37-33(30)40-35(36)43/h1-15,17-18,29,32H,16,19-22H2,(H,39,42)(H,37,40,43)/t29-,32?,36+/m1/s1
InChIKey 
VVPHOGJFQIHFKB-ZBCFSILBSA-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
256093
Binding sites
PF00214

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to P35318.

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)