Ligand profile

CHEMBL6025701

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₃H₂₂F₄N₆O₃
pchembl 8.47 ~3.4 nM
Mol. weight 506.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6025701
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 506.46 Da
LogP (Crippen) 3.51
H-bond donors 2
H-bond acceptors 7
TPSA 111.03 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 36
Fraction sp³ C 0.35
Formula C₂₃H₂₂F₄N₆O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 111.0
  • −1 ≤ LogP ≤ 5 3.51
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 506.5
  • LogP ≤ 5 3.51
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 111.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)n(-c2cncnc2)n1
InChI 
InChI=1S/C23H22F4N6O3/c1-12-17(10-30-20(12)34)21(35)31-19-7-18(33(32-19)15-8-28-11-29-9-15)13-4-14(24)6-16(5-13)36-22(2,3)23(25,26)27/h4-9,11-12,17H,10H2,1-3H3,(H,30,34)(H,31,32,35)/t12-,17+/m1/s1
InChIKey 
YBOSKNPAZCIECF-PXAZEXFGSA-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
1028239
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)