Ligand profile

CHEMBL6027169

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₄H₂₄F₄N₆O₄
pchembl 8.72 ~1.9 nM
Mol. weight 536.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6027169
UniProt (similar protein)
P13866
pchembl
8.720 (~1.9 nM)
Target protein
VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 536.49 Da
LogP (Crippen) 3.52
H-bond donors 2
H-bond acceptors 8
TPSA 120.26 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 38
Fraction sp³ C 0.38
Formula C₂₄H₂₄F₄N₆O₄

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 120.3
  • −1 ≤ LogP ≤ 5 3.52
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 536.5
  • LogP ≤ 5 3.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 120.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ncc(-n2nc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)cc2-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)cn1
InChI 
InChI=1S/C24H24F4N6O4/c1-12-17(11-29-20(12)35)21(36)32-19-8-18(34(33-19)15-9-30-22(37-4)31-10-15)13-5-14(25)7-16(6-13)38-23(2,3)24(26,27)28/h5-10,12,17H,11H2,1-4H3,(H,29,35)(H,32,33,36)/t12-,17+/m1/s1
InChIKey 
PQFGPLVOHOIPGG-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
1028253
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)