Ligand profile

CHEMBL3656898

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₂₆H₂₅N₅O₃
pchembl 7.46 ~34.7 nM
Mol. weight 455.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3656898
UniProt (similar protein)
P06881
pchembl
7.460 (~34.7 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.52 Da
LogP (Crippen) 2.99
H-bond donors 2
H-bond acceptors 5
TPSA 94.64 Ų
Rotatable bonds 2
Aromatic rings 3 / 6
Heavy atoms 34
Fraction sp³ C 0.31
Formula C₂₆H₂₅N₅O₃

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 94.6
  • −1 ≤ LogP ≤ 5 2.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 455.5
  • LogP ≤ 5 2.99
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 94.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1C(=O)NC(=O)C12Cc1cc3ccc(CN4C(=O)C(C)(C)Nc5ccccc54)nc3cc1C2
InChI 
InChI=1S/C26H25N5O3/c1-25(2)23(33)31(21-7-5-4-6-19(21)29-25)14-18-9-8-15-10-16-12-26(13-17(16)11-20(15)27-18)22(32)28-24(34)30(26)3/h4-11,29H,12-14H2,1-3H3,(H,28,32,34)
InChIKey 
GTNOYYBFJLEGKA-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
Activity
256094
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)