Ligand profile

CHEMBL4218266

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03495 — Histone deacetylase superfamily protein

Via homolog UniProt Q9Z2V5 Formula C₂₄H₂₀N₂O₄
Mol. weight 400.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4218266
UniProt (similar protein)
Q9Z2V5
Target protein
KP13_03495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 400.43 Da
LogP (Crippen) 4.05
H-bond donors 2
H-bond acceptors 5
TPSA 80.56 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 30
Fraction sp³ C 0.08
Formula C₂₄H₂₀N₂O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 80.6
  • −1 ≤ LogP ≤ 5 4.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 400.4
  • LogP ≤ 5 4.05
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 80.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)cc1
InChI 
InChI=1S/C24H20N2O4/c1-30-21-9-6-17(7-10-21)23(27)20-8-11-22-19(14-20)12-13-26(22)15-16-2-4-18(5-3-16)24(28)25-29/h2-14,29H,15H2,1H3,(H,25,28)
InChIKey 
JTINFDLICSLUSD-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Curation
pdb_similarity_tanimoto
Binding sites
PF00850

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03495.

PDB 46

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 54

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)