Ligand profile

CHEMBL5991982

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₉H₄₈N₁₀O₃
pchembl 10.00 ~0.1 nM
Mol. weight 704.88 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5991982
UniProt (similar protein)
P06881
pchembl
10.000 (~0.1 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 704.88 Da
LogP (Crippen) 4.21
H-bond donors 3
H-bond acceptors 8
TPSA 148.14 Ų
Rotatable bonds 7
Aromatic rings 5 / 8
Heavy atoms 52
Fraction sp³ C 0.49
Formula C₃₉H₄₈N₁₀O₃

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 148.1
  • −1 ≤ LogP ≤ 5 4.21
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 704.9
  • LogP ≤ 5 4.21
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 148.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCC(N3CCC(c4nncn4C)CC3)CC2)cc2cn[nH]c12
InChI 
InChI=1S/C39H48N10O3/c1-25-19-26(20-30-23-40-44-35(25)30)21-34(38(51)48-17-11-31(12-18-48)47-13-9-28(10-14-47)36-45-41-24-46(36)2)43-39(52)49-15-7-27(8-16-49)32-22-29-5-3-4-6-33(29)42-37(32)50/h3-6,19-20,22-24,27-28,31,34H,7-18,21H2,1-2H3,(H,40,44)(H,42,50)(H,43,52)/t34-/m1/s1
InChIKey 
GWHXXLOOOZIWAG-UUWRZZSWSA-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
599708
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)