Ligand profile

CHEMBL5749175

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₉H₄₆N₁₀O₅
pchembl 10.30 ~0.1 nM
Mol. weight 734.86 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5749175
UniProt (similar protein)
P06881
pchembl
10.300 (~0.1 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 734.86 Da
LogP (Crippen) 3.90
H-bond donors 5
H-bond acceptors 8
TPSA 196.30 Ų
Rotatable bonds 8
Aromatic rings 5 / 8
Heavy atoms 54
Fraction sp³ C 0.46
Formula C₃₉H₄₆N₁₀O₅

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 196.3
  • −1 ≤ LogP ≤ 5 3.90
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 734.9
  • LogP ≤ 5 3.90
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 196.3
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(C(=O)O)[nH]4)CC3)CC2)cc2cn[nH]c12
InChI 
InChI=1S/C39H46N10O5/c1-23-18-24(19-28-22-40-44-33(23)28)20-32(42-39(54)49-14-6-25(7-15-49)30-21-27-4-2-3-5-31(27)41-36(30)50)37(51)48-16-10-29(11-17-48)47-12-8-26(9-13-47)34-43-35(38(52)53)46-45-34/h2-5,18-19,21-22,25-26,29,32H,6-17,20H2,1H3,(H,40,44)(H,41,50)(H,42,54)(H,52,53)(H,43,45,46)/t32-/m1/s1
InChIKey 
LHTDFZHWXGJKAC-JGCGQSQUSA-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
599713
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)