Ligand profile

CHEMBL6059327

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P13866 Formula C₂₄H₂₂F₅N₅O₃
pchembl 8.92 ~1.2 nM
Mol. weight 523.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6059327
UniProt (similar protein)
P13866
pchembl
8.920 (~1.2 nM)
Target protein
KP13_02483

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 523.46 Da
LogP (Crippen) 4.25
H-bond donors 2
H-bond acceptors 6
TPSA 98.14 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 37
Fraction sp³ C 0.33
Formula C₂₄H₂₂F₅N₅O₃

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 98.1
  • −1 ≤ LogP ≤ 5 4.25
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 523.5
  • LogP ≤ 5 4.25
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 98.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)n(-c2cncc(F)c2)n1
InChI 
InChI=1S/C24H22F5N5O3/c1-12-18(11-31-21(12)35)22(36)32-20-8-19(34(33-20)16-6-15(26)9-30-10-16)13-4-14(25)7-17(5-13)37-23(2,3)24(27,28)29/h4-10,12,18H,11H2,1-3H3,(H,31,35)(H,32,33,36)/t12-,18+/m1/s1
InChIKey 
XIDUAPFAYTWJST-XIKOKIGWSA-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
1028238
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)