Ligand profile

CHEMBL3656896

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₄H₃₅N₅O₃
pchembl 7.24 ~57.5 nM
Mol. weight 561.69 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3656896
UniProt (similar protein)
P06881
pchembl
7.240 (~57.5 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 561.69 Da
LogP (Crippen) 5.41
H-bond donors 1
H-bond acceptors 6
TPSA 87.66 Ų
Rotatable bonds 3
Aromatic rings 4 / 7
Heavy atoms 42
Fraction sp³ C 0.35
Formula C₃₄H₃₅N₅O₃

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 87.7
  • −1 ≤ LogP ≤ 5 5.41
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 561.7
  • LogP ≤ 5 5.41
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 87.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)OC(=O)N1CCN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)CC1c1ccccc1
InChI 
InChI=1S/C34H35N5O3/c1-33(2,3)42-32(41)39-15-14-38(21-29(39)22-8-5-4-6-9-22)20-26-12-11-23-16-24-18-34(19-25(24)17-28(23)36-26)27-10-7-13-35-30(27)37-31(34)40/h4-13,16-17,29H,14-15,18-21H2,1-3H3,(H,35,37,40)/t29?,34-/m0/s1
InChIKey 
FKKPCVOHLPWGCG-IPIVTTNMSA-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
256098
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)