Ligand profile

CHEMBL3695151

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P13866 Formula C₂₄H₂₁ClF₄N₄O₃
pchembl 8.49 ~3.2 nM
Mol. weight 524.90 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3695151
UniProt (similar protein)
P13866
pchembl
8.490 (~3.2 nM)
Target protein
KP13_02483

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 524.90 Da
LogP (Crippen) 4.87
H-bond donors 2
H-bond acceptors 5
TPSA 85.25 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 36
Fraction sp³ C 0.29
Formula C₂₄H₂₁ClF₄N₄O₃

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 85.2
  • −1 ≤ LogP ≤ 5 4.87
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 524.9
  • LogP ≤ 5 4.87
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 85.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2Cl)c1)C(F)(F)F
InChI 
InChI=1S/C24H21ClF4N4O3/c1-13(24(27,28)29)36-12-14-6-15(8-17(26)7-14)20-10-21(31-23(35)16-9-22(34)30-11-16)32-33(20)19-5-3-2-4-18(19)25/h2-8,10,13,16H,9,11-12H2,1H3,(H,30,34)(H,31,32,35)/t13-,16+/m1/s1
InChIKey 
AHVFLLUNRYUZKW-CJNGLKHVSA-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
265992
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)