Ligand profile

CHEMBL4850583

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P10092 Formula C₃₃H₃₄N₆O₃
pchembl 8.50 ~3.2 nM
Mol. weight 562.67 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4850583
UniProt (similar protein)
P10092
pchembl
8.500 (~3.2 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 562.67 Da
LogP (Crippen) 4.33
H-bond donors 2
H-bond acceptors 6
TPSA 109.22 Ų
Rotatable bonds 7
Aromatic rings 4 / 6
Heavy atoms 42
Fraction sp³ C 0.30
Formula C₃₃H₃₄N₆O₃

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 109.2
  • −1 ≤ LogP ≤ 5 4.33
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 562.7
  • LogP ≤ 5 4.33
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 109.2
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)Cc1ccccc1Cn1ccnc1
InChI 
InChI=1S/C33H34N6O3/c1-32(2,3)31(42)39(19-24-8-5-4-7-23(24)18-38-14-13-34-21-38)20-28(40)36-26-11-10-22-16-33(17-25(22)15-26)27-9-6-12-35-29(27)37-30(33)41/h4-15,21H,16-20H2,1-3H3,(H,36,40)(H,35,37,41)
InChIKey 
CFLNBARNZDDSHZ-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)