Ligand profile

CHEMBL1779345

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P53792 Formula C₂₅H₂₈N₄O₂
pchembl 8.52 ~3.0 nM
Mol. weight 416.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1779345
UniProt (similar protein)
P53792
pchembl
8.520 (~3.0 nM)
Target protein
VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 416.53 Da
LogP (Crippen) 4.11
H-bond donors 0
H-bond acceptors 5
TPSA 60.25 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 31
Fraction sp³ C 0.40
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 60.2
  • −1 ≤ LogP ≤ 5 4.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 416.5
  • LogP ≤ 5 4.11
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 60.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1C1Cc2ccccc2C1
InChI 
InChI=1S/C25H28N4O2/c1-4-9-28-22(26-27-25(28)20-12-18-7-5-6-8-19(18)13-20)14-29-21-11-16(2)10-17(3)24(21)31-15-23(29)30/h5-8,10-11,20H,4,9,12-15H2,1-3H3
InChIKey 
AISQZZOMEDBDQL-UHFFFAOYSA-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
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)