Ligand profile

CHEMBL5821216

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₅H₂₂F₇N₅O₃

pchembl 8.54 ~2.9 nM

Mol. weight 573.47 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5821216
UniProt (similar protein): P13866
pchembl: 8.540 (~2.9 nM)
Target protein: VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 573.47 Da

LogP (Crippen) 5.13

H-bond donors 2

H-bond acceptors 6

TPSA 98.14 Å²

Rotatable bonds 6

Aromatic rings 3 / 4

Heavy atoms 40

Fraction sp³ C 0.36

Formula C₂₅H₂₂F₇N₅O₃

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 98.1
−1 ≤ LogP ≤ 5 5.13

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 573.5
LogP ≤ 5 5.13
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 98.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)n(-c2cnccc2C(F)(F)F)n1

InChI

InChI=1S/C25H22F7N5O3/c1-12-16(10-34-21(12)38)22(39)35-20-9-18(37(36-20)19-11-33-5-4-17(19)24(27,28)29)13-6-14(26)8-15(7-13)40-23(2,3)25(30,31)32/h4-9,11-12,16H,10H2,1-3H3,(H,34,38)(H,35,36,39)/t12-,16+/m1/s1

InChIKey

LLCVKAAHJRIVDQ-WBMJQRKESA-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: 1028230
Binding sites: PF00474

External resources

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

ChEMBL ChEMBL compound CHEMBL5821216 →
UniProt UniProt P13866 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5821216”) →

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)