Ligand profile

CHEMBL3690978

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₅H₂₉N₅O₃

pchembl 8.57 ~2.7 nM

Mol. weight 447.54 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3690978
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 447.54 Da

LogP (Crippen) 3.47

H-bond donors 2

H-bond acceptors 5

TPSA 88.49 Å²

Rotatable bonds 9

Aromatic rings 3 / 4

Heavy atoms 33

Fraction sp³ C 0.32

Formula C₂₅H₂₉N₅O₃

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 88.5
−1 ≤ LogP ≤ 5 3.47

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 447.5
LogP ≤ 5 3.47
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 88.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)N3CCOC)nn2-c2ccccc2)c1

InChI

InChI=1S/C25H29N5O3/c1-3-8-18-9-7-10-19(15-18)21-16-23(28-30(21)20-11-5-4-6-12-20)27-24(31)22-17-26-25(32)29(22)13-14-33-2/h4-7,9-12,15-16,22H,3,8,13-14,17H2,1-2H3,(H,26,32)(H,27,28,31)/t22-/m1/s1

InChIKey

PZXSHKLVUQKOAF-JOCHJYFZSA-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: 265845
Binding sites: PF00474

External resources

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

ChEMBL ChEMBL compound CHEMBL3690978 →
UniProt UniProt P13866 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3690978”) →

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)