Ligand profile

CHEMBL6042251

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₁H₁₆ClF₄N₅O₃

pchembl 8.57 ~2.7 nM

Mol. weight 497.84 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL6042251
UniProt (similar protein): P13866
pchembl: 8.570 (~2.7 nM)
Target protein: VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 497.84 Da

LogP (Crippen) 3.95

H-bond donors 2

H-bond acceptors 6

TPSA 98.14 Å²

Rotatable bonds 5

Aromatic rings 3 / 4

Heavy atoms 34

Fraction sp³ C 0.24

Formula C₂₁H₁₆ClF₄N₅O₃

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 3.95

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 497.8
LogP ≤ 5 3.95
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 5
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(F)(F)F)c2)n(-c2cncc(Cl)c2)n1

InChI

InChI=1S/C21H16ClF4N5O3/c1-10-16(9-28-19(10)32)20(33)29-18-6-17(31(30-18)14-4-12(22)7-27-8-14)11-2-13(23)5-15(3-11)34-21(24,25)26/h2-8,10,16H,9H2,1H3,(H,28,32)(H,29,30,33)/t10-,16+/m1/s1

InChIKey

RMZWFQJPOKQHKY-HWPZZCPQSA-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: 1028247
Binding sites: PF00474

External resources

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

ChEMBL ChEMBL compound CHEMBL6042251 →
UniProt UniProt P13866 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL6042251”) →

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)