Ligand profile

CHEMBL5870955

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₉H₄₇FN₁₀O₃
pchembl 9.90 ~0.1 nM
Mol. weight 722.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5870955
UniProt (similar protein)
P06881
pchembl
9.900 (~0.1 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 722.87 Da
LogP (Crippen) 4.35
H-bond donors 3
H-bond acceptors 8
TPSA 148.14 Ų
Rotatable bonds 7
Aromatic rings 5 / 8
Heavy atoms 53
Fraction sp³ C 0.49
Formula C₃₉H₄₇FN₁₀O₃

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 4.35
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 722.9
  • LogP ≤ 5 4.35
  • 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(c3cc4ccc(F)cc4[nH]c3=O)CC2)C(=O)N2CCC(N3CCC(c4nncn4C)CC3)CC2)cc2cn[nH]c12
InChI 
InChI=1S/C39H47FN10O3/c1-24-17-25(18-29-22-41-45-35(24)29)19-34(38(52)49-15-9-31(10-16-49)48-11-7-27(8-12-48)36-46-42-23-47(36)2)44-39(53)50-13-5-26(6-14-50)32-20-28-3-4-30(40)21-33(28)43-37(32)51/h3-4,17-18,20-23,26-27,31,34H,5-16,19H2,1-2H3,(H,41,45)(H,43,51)(H,44,53)/t34-/m1/s1
InChIKey 
JTDODZSWCCIYKL-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
599709
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)