Ligand profile

CHEMBL4866915

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P10092 Formula C₃₀H₃₀N₆O₃
pchembl 8.30 ~5.0 nM
Mol. weight 522.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4866915
UniProt (similar protein)
P10092
pchembl
8.300 (~5.0 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 522.61 Da
LogP (Crippen) 3.96
H-bond donors 3
H-bond acceptors 5
TPSA 120.08 Ų
Rotatable bonds 5
Aromatic rings 4 / 6
Heavy atoms 39
Fraction sp³ C 0.30
Formula C₃₀H₃₀N₆O₃

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 120.1
  • −1 ≤ LogP ≤ 5 3.96
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 522.6
  • LogP ≤ 5 3.96
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 120.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1cccc2[nH]ncc12
InChI 
InChI=1S/C30H30N6O3/c1-29(2,3)28(39)36(16-19-6-4-8-24-22(19)15-32-35-24)17-25(37)33-21-10-9-18-13-30(14-20(18)12-21)23-7-5-11-31-26(23)34-27(30)38/h4-12,15H,13-14,16-17H2,1-3H3,(H,32,35)(H,33,37)(H,31,34,38)
InChIKey 
CQISNHNOJSENBH-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ domain
Source
ChEMBL
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)