Ligand profile

CHEMBL3690883

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₄H₂₃F₃N₄O₃

pchembl 8.68 ~2.1 nM

Mol. weight 472.47 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3690883
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 472.47 Da

LogP (Crippen) 4.11

H-bond donors 2

H-bond acceptors 5

TPSA 85.25 Å²

Rotatable bonds 6

Aromatic rings 3 / 4

Heavy atoms 34

Fraction sp³ C 0.29

Formula C₂₄H₂₃F₃N₄O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 85.3
−1 ≤ LogP ≤ 5 4.11

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 472.5
LogP ≤ 5 4.11
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 85.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)[C@@H]2C)cc1-c1cccc(OCC(F)(F)F)c1

InChI

InChI=1S/C24H23F3N4O3/c1-14-6-3-4-9-19(14)31-20(16-7-5-8-17(10-16)34-13-24(25,26)27)11-21(30-31)29-23(33)18-12-28-22(32)15(18)2/h3-11,15,18H,12-13H2,1-2H3,(H,28,32)(H,29,30,33)/t15-,18+/m1/s1

InChIKey

QETGZJOYAQHSRI-QAPCUYQASA-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: 265746
Binding sites: PF00474

External resources

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

ChEMBL ChEMBL compound CHEMBL3690883 →
UniProt UniProt P13866 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3690883”) →

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)