Ligand profile

CHEMBL4861626

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P10092 Formula C₃₀H₃₂N₄O₄
pchembl 8.30 ~5.0 nM
Mol. weight 512.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4861626
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 512.61 Da
LogP (Crippen) 3.58
H-bond donors 3
H-bond acceptors 5
TPSA 111.63 Ų
Rotatable bonds 6
Aromatic rings 3 / 5
Heavy atoms 38
Fraction sp³ C 0.33
Formula C₃₀H₃₂N₄O₄

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 111.6
  • −1 ≤ LogP ≤ 5 3.58
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 512.6
  • LogP ≤ 5 3.58
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 111.6
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)Cc1ccccc1CO
InChI 
InChI=1S/C30H32N4O4/c1-29(2,3)28(38)34(16-20-7-4-5-8-21(20)18-35)17-25(36)32-23-11-10-19-14-30(15-22(19)13-23)24-9-6-12-31-26(24)33-27(30)37/h4-13,35H,14-18H2,1-3H3,(H,32,36)(H,31,33,37)
InChIKey 
VPRWLBOFPVIUBO-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)