Ligand profile

CHEMBL3769892

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₅H₄₂F₆N₆O₂
pchembl 7.62 ~24.0 nM
Mol. weight 692.75 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3769892
UniProt (similar protein)
P06881
pchembl
7.620 (~24.0 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 692.75 Da
LogP (Crippen) 6.89
H-bond donors 2
H-bond acceptors 4
TPSA 84.57 Ų
Rotatable bonds 6
Aromatic rings 3 / 6
Heavy atoms 49
Fraction sp³ C 0.57
Formula C₃₅H₄₂F₆N₆O₂

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 84.6
  • −1 ≤ LogP ≤ 5 6.89
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 692.7
  • LogP ≤ 5 6.89
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 84.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C[C@@H](NC(=O)N2CCC(c3ccc(C(F)(F)F)cc3C(F)(F)F)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChI 
InChI=1S/C35H42F6N6O2/c1-22-17-23(18-25-21-42-44-31(22)25)19-30(32(48)46-15-9-27(10-16-46)45-11-3-2-4-12-45)43-33(49)47-13-7-24(8-14-47)28-6-5-26(34(36,37)38)20-29(28)35(39,40)41/h5-6,17-18,20-21,24,27,30H,2-4,7-16,19H2,1H3,(H,42,44)(H,43,49)/t30-/m1/s1
InChIKey 
HJRDKTXYUSZIPU-SSEXGKCCSA-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
Active
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)