Ligand profile

CHEMBL3690823

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02483 — Sodium/solute symporter (SSS) family protein

Via homolog UniProt P13866 Formula C₂₂H₁₉F₃N₄O₃
pchembl 8.57 ~2.7 nM
Mol. weight 444.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3690823
UniProt (similar protein)
P13866
pchembl
8.570 (~2.7 nM)
Target protein
KP13_02483

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.41 Da
LogP (Crippen) 3.82
H-bond donors 2
H-bond acceptors 5
TPSA 85.25 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.23
Formula C₂₂H₁₉F₃N₄O₃

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 85.3
  • −1 ≤ LogP ≤ 5 3.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 444.4
  • LogP ≤ 5 3.82
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 85.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1cccc(OC(F)(F)F)c1
InChI 
InChI=1S/C22H19F3N4O3/c1-13-5-2-3-8-17(13)29-18(14-6-4-7-16(9-14)32-22(23,24)25)11-19(28-29)27-21(31)15-10-20(30)26-12-15/h2-9,11,15H,10,12H2,1H3,(H,26,30)(H,27,28,31)/t15-/m1/s1
InChIKey 
IXVKBINVLYLYSA-OAHLLOKOSA-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
265686
Binding sites
PF00474

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_02483.

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)