Ligand profile

CHEMBL5913269

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P13866 Formula C₂₄H₂₁F₇N₆O₃

pchembl 8.72 ~1.9 nM

Mol. weight 574.46 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5913269
UniProt (similar protein): P13866
pchembl: 8.720 (~1.9 nM)
Target protein: KP13_02483

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 574.46 Da

LogP (Crippen) 4.53

H-bond donors 2

H-bond acceptors 7

TPSA 111.03 Å²

Rotatable bonds 6

Aromatic rings 3 / 4

Heavy atoms 40

Fraction sp³ C 0.38

Formula C₂₄H₂₁F₇N₆O₃

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 111.0
−1 ≤ LogP ≤ 5 4.53

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 574.5
LogP ≤ 5 4.53
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 111.0

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(-c2cnc(C(F)(F)F)nc2)n1

InChI

InChI=1S/C24H21F7N6O3/c1-11-16(10-32-19(11)38)20(39)35-18-7-17(37(36-18)14-8-33-21(34-9-14)23(26,27)28)12-4-13(25)6-15(5-12)40-22(2,3)24(29,30)31/h4-9,11,16H,10H2,1-3H3,(H,32,38)(H,35,36,39)/t11-,16+/m1/s1

InChIKey

WHFZWFGUBSCKLR-BZNIZROVSA-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: 1028218
Binding sites: PF00474

External resources

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

ChEMBL ChEMBL compound CHEMBL5913269 →
UniProt UniProt P13866 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5913269”) →

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)