Ligand profile

CHEMBL4857810

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P10092 Formula C₃₁H₃₅N₅O₃
pchembl 8.40 ~4.0 nM
Mol. weight 525.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4857810
UniProt (similar protein)
P10092
pchembl
8.400 (~4.0 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 525.65 Da
LogP (Crippen) 3.80
H-bond donors 3
H-bond acceptors 5
TPSA 103.43 Ų
Rotatable bonds 7
Aromatic rings 3 / 5
Heavy atoms 39
Fraction sp³ C 0.35
Formula C₃₁H₃₅N₅O₃

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 103.4
  • −1 ≤ LogP ≤ 5 3.80
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 525.7
  • LogP ≤ 5 3.80
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 103.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChI 
InChI=1S/C31H35N5O3/c1-30(2,3)29(39)36(18-22-9-6-5-8-21(22)17-32-4)19-26(37)34-24-12-11-20-15-31(16-23(20)14-24)25-10-7-13-33-27(25)35-28(31)38/h5-14,32H,15-19H2,1-4H3,(H,34,37)(H,33,35,38)
InChIKey 
CKZLNCWDRQNNEQ-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ domain
Source
ChEMBL
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)