Ligand profile

CHEMBL5661848

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4629 — MFS transporter, sugar porter family protein

Via homolog UniProt P11166 Formula C₂₄H₁₉FN₆O₂
pchembl 9.00 ~1.0 nM
Mol. weight 442.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5661848
UniProt (similar protein)
P11166
pchembl
9.000 (~1.0 nM)
Target protein
VK055_4629

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 442.45 Da
LogP (Crippen) 3.46
H-bond donors 2
H-bond acceptors 6
TPSA 126.69 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 33
Fraction sp³ C 0.12
Formula C₂₄H₁₉FN₆O₂

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 126.7
  • −1 ≤ LogP ≤ 5 3.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 442.5
  • LogP ≤ 5 3.46
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 126.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nn(Cc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(C(N)=O)nc2cc(F)ccc12
InChI 
InChI=1S/C24H19FN6O2/c1-13-22(14(2)31(30-13)12-16-5-3-15(11-26)4-6-16)29-24(33)19-10-21(23(27)32)28-20-9-17(25)7-8-18(19)20/h3-10H,12H2,1-2H3,(H2,27,32)(H,29,33)
InChIKey 
NLIRYBSWIKFCMB-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
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_4629.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

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)