Ligand profile

CHEMBL3690891

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₄H₂₂F₄N₄O₃
pchembl 8.47 ~3.4 nM
Mol. weight 490.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3690891
UniProt (similar protein)
P13866
pchembl
8.470 (~3.4 nM)
Target protein
VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 490.46 Da
LogP (Crippen) 4.22
H-bond donors 2
H-bond acceptors 5
TPSA 85.25 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 35
Fraction sp³ C 0.29
Formula C₂₄H₂₂F₄N₄O₃

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 4.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 490.5
  • LogP ≤ 5 4.22
  • 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-c2ccccc2)c1)C(F)(F)F
InChI 
InChI=1S/C24H22F4N4O3/c1-14(24(26,27)28)35-13-15-7-16(9-18(25)8-15)20-11-21(30-23(34)17-10-22(33)29-12-17)31-32(20)19-5-3-2-4-6-19/h2-9,11,14,17H,10,12-13H2,1H3,(H,29,33)(H,30,31,34)/t14-,17+/m1/s1
InChIKey 
OAIPKLXKTJXJFI-PBHICJAKSA-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
265754
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)