Ligand profile

CHEMBL2074900

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0737 — sugar (and other) transporter family protein

Via homolog UniProt O15244 Formula C₁₆H₁₆ClN
pchembl 7.00 ~100.0 nM
Mol. weight 257.76 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2074900
UniProt (similar protein)
O15244
pchembl
7.000 (~100.0 nM)
Target protein
VK055_0737

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 257.76 Da
LogP (Crippen) 3.93
H-bond donors 0
H-bond acceptors 1
TPSA 3.24 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 18
Fraction sp³ C 0.25
Formula C₁₆H₁₆ClN

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 3.2
  • −1 ≤ LogP ≤ 5 3.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 257.8
  • LogP ≤ 5 3.93
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 3.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCCl)C1c2ccccc2-c2ccccc21
InChI 
InChI=1S/C16H16ClN/c1-18(11-10-17)16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16H,10-11H2,1H3
InChIKey 
NERVJFDGDIPHLJ-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
Activity
inhibitor [IC50=0.1uM]
Binding sites
PF00083

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_0737.

ChEMBL 50

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)