Ligand profile

CHEMBL3686472

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P13866 Formula C₂₅H₂₈N₄O₂
pchembl 8.85 ~1.4 nM
Mol. weight 416.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3686472
UniProt (similar protein)
P13866
pchembl
8.850 (~1.4 nM)
Target protein
KP13_02483

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 416.53 Da
LogP (Crippen) 4.22
H-bond donors 2
H-bond acceptors 4
TPSA 76.02 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.32
Formula C₂₅H₂₈N₄O₂

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 76.0
  • −1 ≤ LogP ≤ 5 4.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 416.5
  • LogP ≤ 5 4.22
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 76.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc(-n2nc(NC(=O)[C@H]3CNC(=O)C3)cc2-c2cccc(C(C)(C)C)c2)c1
InChI 
InChI=1S/C25H28N4O2/c1-16-7-5-10-20(11-16)29-21(17-8-6-9-19(12-17)25(2,3)4)14-22(28-29)27-24(31)18-13-23(30)26-15-18/h5-12,14,18H,13,15H2,1-4H3,(H,26,30)(H,27,28,31)/t18-/m1/s1
InChIKey 
GZMCHCADLWEGHP-GOSISDBHSA-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
265659
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)