Ligand profile

CHEMBL5916342

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₈H₄₆N₁₀O₃
pchembl 9.80 ~0.2 nM
Mol. weight 690.85 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5916342
UniProt (similar protein)
P06881
pchembl
9.800 (~0.2 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 690.85 Da
LogP (Crippen) 4.20
H-bond donors 4
H-bond acceptors 7
TPSA 159.00 Ų
Rotatable bonds 7
Aromatic rings 5 / 8
Heavy atoms 51
Fraction sp³ C 0.47
Formula C₃₈H₄₆N₁₀O₃

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 159.0
  • −1 ≤ LogP ≤ 5 4.20
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 690.9
  • LogP ≤ 5 4.20
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 159.0
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(c4nnc[nH]4)CC3)CC2)cc2cn[nH]c12
InChI 
InChI=1S/C38H46N10O3/c1-24-18-25(19-29-22-40-44-34(24)29)20-33(37(50)47-16-10-30(11-17-47)46-12-8-27(9-13-46)35-39-23-41-45-35)43-38(51)48-14-6-26(7-15-48)31-21-28-4-2-3-5-32(28)42-36(31)49/h2-5,18-19,21-23,26-27,30,33H,6-17,20H2,1H3,(H,40,44)(H,42,49)(H,43,51)(H,39,41,45)/t33-/m1/s1
InChIKey 
HHWWGGADEMLBLT-MGBGTMOVSA-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
599711
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)