Ligand profile

CHEMBL3695104

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P13866 Formula C₂₅H₂₄F₄N₄O₄
pchembl 8.68 ~2.1 nM
Mol. weight 520.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3695104
UniProt (similar protein)
P13866
pchembl
8.680 (~2.1 nM)
Target protein
KP13_02483

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 520.48 Da
LogP (Crippen) 4.23
H-bond donors 2
H-bond acceptors 6
TPSA 94.48 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 37
Fraction sp³ C 0.32
Formula C₂₅H₂₄F₄N₄O₄

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 94.5
  • −1 ≤ LogP ≤ 5 4.23
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 520.5
  • LogP ≤ 5 4.23
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 94.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1
InChI 
InChI=1S/C25H24F4N4O4/c1-2-37-18-6-7-19(26)21(10-18)33-20(11-22(32-33)31-24(35)17-9-23(34)30-12-17)16-5-3-4-15(8-16)13-36-14-25(27,28)29/h3-8,10-11,17H,2,9,12-14H2,1H3,(H,30,34)(H,31,32,35)/t17-/m0/s1
InChIKey 
AUGGRFNASCTQDF-KRWDZBQOSA-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
265944
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)