Ligand profile

CHEMBL1934894

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03495 — Histone deacetylase superfamily protein

Via homolog UniProt Q70I53 Formula C₁₅H₇F₁₂N₃O₃
pchembl 6.64 ~229.1 nM
Mol. weight 505.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1934894
UniProt (similar protein)
Q70I53
pchembl
6.640 (~229.1 nM)
Target protein
KP13_03495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 505.21 Da
LogP (Crippen) 3.81
H-bond donors 3
H-bond acceptors 4
TPSA 102.22 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 33
Fraction sp³ C 0.40
Formula C₁₅H₇F₁₂N₃O₃

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 102.2
  • −1 ≤ LogP ≤ 5 3.81
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 505.2
  • LogP ≤ 5 3.81
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 102.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChI 
InChI=1S/C15H7F12N3O3/c16-10(17,8(31)29-7-3-1-6(5-28)2-4-7)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)9(32)30-33/h1-4,33H,(H,29,31)(H,30,32)
InChIKey 
JAALGXQNNUUENT-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
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)