Ligand profile

CHEMBL3695104

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₅H₂₄F₄N₄O₄

pchembl 8.68 ~2.1 nM

Mol. weight 520.48 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3695104
UniProt (similar protein): P13866
pchembl: 8.680 (~2.1 nM)
Target protein: VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 520.48 Da

LogP (Crippen) 4.23

H-bond donors 2

H-bond acceptors 6

TPSA 94.48 Å²

Rotatable bonds 9

Aromatic rings 3 / 4

Heavy atoms 37

Fraction sp³ C 0.32

Formula C₂₅H₂₄F₄N₄O₄

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 94.5
−1 ≤ LogP ≤ 5 4.23

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 520.5
LogP ≤ 5 4.23
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 94.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1

InChI

InChI=1S/C25H24F4N4O4/c1-2-37-18-6-7-19(26)21(10-18)33-20(11-22(32-33)31-24(35)17-9-23(34)30-12-17)16-5-3-4-15(8-16)13-36-14-25(27,28)29/h3-8,10-11,17H,2,9,12-14H2,1H3,(H,30,34)(H,31,32,35)/t17-/m0/s1

InChIKey

AUGGRFNASCTQDF-KRWDZBQOSA-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: 265944
Binding sites: PF00474

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL3695104 →
UniProt UniProt P13866 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3695104”) →

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)