Ligand profile

CHEMBL4873687

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P10092 Formula C₃₁H₃₅N₇O₃
pchembl 9.20 ~0.6 nM
Mol. weight 553.67 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4873687
UniProt (similar protein)
P10092
pchembl
9.200 (~0.6 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 553.67 Da
LogP (Crippen) 3.07
H-bond donors 5
H-bond acceptors 5
TPSA 153.30 Ų
Rotatable bonds 7
Aromatic rings 3 / 5
Heavy atoms 41
Fraction sp³ C 0.32
Formula C₃₁H₃₅N₇O₃

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 153.3
  • −1 ≤ LogP ≤ 5 3.07
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 553.7
  • LogP ≤ 5 3.07
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 153.3
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)Cc1ccccc1CNC(=N)N
InChI 
InChI=1S/C31H35N7O3/c1-30(2,3)28(41)38(17-21-8-5-4-7-20(21)16-35-29(32)33)18-25(39)36-23-11-10-19-14-31(15-22(19)13-23)24-9-6-12-34-26(24)37-27(31)40/h4-13H,14-18H2,1-3H3,(H,36,39)(H4,32,33,35)(H,34,37,40)
InChIKey 
JLHNNVWWPUUIQC-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)