Ligand profile

CHEMBL5766309

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₄₀H₄₉N₉O₃
pchembl 10.10 ~0.1 nM
Mol. weight 703.89 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5766309
UniProt (similar protein)
P06881
pchembl
10.100 (~0.1 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 703.89 Da
LogP (Crippen) 5.12
H-bond donors 4
H-bond acceptors 6
TPSA 146.11 Ų
Rotatable bonds 7
Aromatic rings 5 / 8
Heavy atoms 52
Fraction sp³ C 0.47
Formula C₄₀H₄₉N₉O₃

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 146.1
  • −1 ≤ LogP ≤ 5 5.12
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 703.9
  • LogP ≤ 5 5.12
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 146.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nc[nH]c1C1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c4[nH]ncc4c3)NC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)CC2)CC1
InChI 
InChI=1S/C40H49N9O3/c1-25-19-27(20-31-23-43-46-36(25)31)21-35(39(51)48-17-11-32(12-18-48)47-13-9-29(10-14-47)37-26(2)41-24-42-37)45-40(52)49-15-7-28(8-16-49)33-22-30-5-3-4-6-34(30)44-38(33)50/h3-6,19-20,22-24,28-29,32,35H,7-18,21H2,1-2H3,(H,41,42)(H,43,46)(H,44,50)(H,45,52)/t35-/m1/s1
InChIKey 
KLENFGVWYLLZFQ-PGUFJCEWSA-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
599706
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)