Ligand profile

CHEMBL3695167

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₆H₂₆F₄N₄O₄

pchembl 8.64 ~2.3 nM

Mol. weight 534.51 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3695167
UniProt (similar protein): P13866
pchembl: 8.640 (~2.3 nM)
Target protein: VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 534.51 Da

LogP (Crippen) 4.62

H-bond donors 2

H-bond acceptors 6

TPSA 94.48 Å²

Rotatable bonds 9

Aromatic rings 3 / 4

Heavy atoms 38

Fraction sp³ C 0.35

Formula C₂₆H₂₆F₄N₄O₄

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 4.62

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 534.5
LogP ≤ 5 4.62
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

CC(C)Oc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1

InChI

InChI=1S/C26H26F4N4O4/c1-15(2)38-21-9-19(27)8-20(10-21)34-22(11-23(33-34)32-25(36)18-7-24(35)31-12-18)17-5-3-4-16(6-17)13-37-14-26(28,29)30/h3-6,8-11,15,18H,7,12-14H2,1-2H3,(H,31,35)(H,32,33,36)/t18-/m0/s1

InChIKey

WMCDCGCHOPYKES-SFHVURJKSA-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: 266008
Binding sites: PF00474

External resources

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

ChEMBL ChEMBL compound CHEMBL3695167 →
UniProt UniProt P13866 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3695167”) →

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)