Ligand profile

CHEMBL4874651

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P10092 Formula C₃₄H₃₉N₅O₄
pchembl 8.10 ~7.9 nM
Mol. weight 581.72 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4874651
UniProt (similar protein)
P10092
pchembl
8.100 (~7.9 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 581.72 Da
LogP (Crippen) 3.92
H-bond donors 2
H-bond acceptors 6
TPSA 103.87 Ų
Rotatable bonds 7
Aromatic rings 3 / 6
Heavy atoms 43
Fraction sp³ C 0.41
Formula C₃₄H₃₉N₅O₄

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 103.9
  • −1 ≤ LogP ≤ 5 3.92
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 581.7
  • LogP ≤ 5 3.92
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 103.9
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)Cc1ccccc1CN1CCOCC1
InChI 
InChI=1S/C34H39N5O4/c1-33(2,3)32(42)39(21-25-8-5-4-7-24(25)20-38-13-15-43-16-14-38)22-29(40)36-27-11-10-23-18-34(19-26(23)17-27)28-9-6-12-35-30(28)37-31(34)41/h4-12,17H,13-16,18-22H2,1-3H3,(H,36,40)(H,35,37,41)
InChIKey 
GXEFEMMYYUMNJL-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)