Ligand profile

CHEMBL3690831

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P13866 Formula C₂₄H₂₄F₂N₄O₃
pchembl 8.59 ~2.6 nM
Mol. weight 454.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3690831
UniProt (similar protein)
P13866
pchembl
8.590 (~2.6 nM)
Target protein
KP13_02483

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 454.48 Da
LogP (Crippen) 4.12
H-bond donors 2
H-bond acceptors 5
TPSA 85.25 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 33
Fraction sp³ C 0.29
Formula C₂₄H₂₄F₂N₄O₃

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 4.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 454.5
  • LogP ≤ 5 4.12
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 85.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2cccc(OC)c2)c1
InChI 
InChI=1S/C24H24F2N4O3/c1-3-24(25,26)17-7-4-6-15(10-17)20-13-21(28-23(32)16-11-22(31)27-14-16)29-30(20)18-8-5-9-19(12-18)33-2/h4-10,12-13,16H,3,11,14H2,1-2H3,(H,27,31)(H,28,29,32)/t16-/m1/s1
InChIKey 
XDDCRPKTUJZWCA-MRXNPFEDSA-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
265694
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)