Ligand profile

CHEMBL1934895

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03495 — Histone deacetylase superfamily protein

Via homolog UniProt Q70I53 Formula C₁₄H₇F₁₂IN₂O₃
pchembl 6.41 ~389.0 nM
Mol. weight 606.10 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1934895
UniProt (similar protein)
Q70I53
pchembl
6.410 (~389.0 nM)
Target protein
KP13_03495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 606.10 Da
LogP (Crippen) 4.55
H-bond donors 3
H-bond acceptors 3
TPSA 78.43 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 32
Fraction sp³ C 0.43
Formula C₁₄H₇F₁₂IN₂O₃

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 78.4
  • −1 ≤ LogP ≤ 5 4.55
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 606.1
  • LogP ≤ 5 4.55
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 78.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(I)cc1
InChI 
InChI=1S/C14H7F12IN2O3/c15-9(16,7(30)28-6-3-1-5(27)2-4-6)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)8(31)29-32/h1-4,32H,(H,28,30)(H,29,31)
InChIKey 
VQRZUDVUZCFTDO-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)