Ligand profile

CHEMBL3690854

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02483 — Sodium/solute symporter (SSS) family protein

Via homolog UniProt P13866 Formula C₂₂H₁₈ClF₃N₄O₃

pchembl 8.89 ~1.3 nM

Mol. weight 478.86 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3690854
UniProt (similar protein): P13866
pchembl: 8.890 (~1.3 nM)
Target protein: KP13_02483

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.86 Da

LogP (Crippen) 4.41

H-bond donors 2

H-bond acceptors 5

TPSA 85.25 Å²

Rotatable bonds 5

Aromatic rings 3 / 4

Heavy atoms 33

Fraction sp³ C 0.23

Formula C₂₂H₁₈ClF₃N₄O₃

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 4.41

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 478.9
LogP ≤ 5 4.41
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 85.3

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(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2Cl)n1

InChI

InChI=1S/C22H18ClF3N4O3/c1-12-15(11-27-20(12)31)21(32)28-19-10-18(30(29-19)17-8-3-2-7-16(17)23)13-5-4-6-14(9-13)33-22(24,25)26/h2-10,12,15H,11H2,1H3,(H,27,31)(H,28,29,32)/t12-,15+/m1/s1

InChIKey

LXTBALMPHLOOLI-DOMZBBRYSA-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: 265717
Binding sites: PF00474

External resources

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

ChEMBL ChEMBL compound CHEMBL3690854 →
UniProt UniProt P13866 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3690854”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02483.

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)