Ligand profile

CHEMBL3695140

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₆H₃₀N₄O₂
pchembl 8.48 ~3.3 nM
Mol. weight 430.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3695140
UniProt (similar protein)
P13866
pchembl
8.480 (~3.3 nM)
Target protein
VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.55 Da
LogP (Crippen) 4.52
H-bond donors 2
H-bond acceptors 4
TPSA 76.02 Ų
Rotatable bonds 8
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.35
Formula C₂₆H₃₀N₄O₂

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 4.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 430.6
  • LogP ≤ 5 4.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 76.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(CCC)c2)c1
InChI 
InChI=1S/C26H30N4O2/c1-3-7-18-9-5-11-20(13-18)23-16-24(28-26(32)21-15-25(31)27-17-21)29-30(23)22-12-6-10-19(14-22)8-4-2/h5-6,9-14,16,21H,3-4,7-8,15,17H2,1-2H3,(H,27,31)(H,28,29,32)/t21-/m0/s1
InChIKey 
NVXBANHYXQWYQR-NRFANRHFSA-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
265980
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 VK055_2642.

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)