Ligand profile

CHEMBL3686471

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P13866 Formula C₂₄H₂₅ClN₄O₂

pchembl 8.92 ~1.2 nM

Mol. weight 436.94 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3686471
UniProt (similar protein): P13866
pchembl: 8.920 (~1.2 nM)
Target protein: KP13_02483

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 436.94 Da

LogP (Crippen) 4.56

H-bond donors 2

H-bond acceptors 4

TPSA 76.02 Å²

Rotatable bonds 4

Aromatic rings 3 / 4

Heavy atoms 31

Fraction sp³ C 0.29

Formula C₂₄H₂₅ClN₄O₂

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 76.0
−1 ≤ LogP ≤ 5 4.56

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 436.9
LogP ≤ 5 4.56
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 76.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2cccc(Cl)c2)c1

InChI

InChI=1S/C24H25ClN4O2/c1-24(2,3)17-7-4-6-15(10-17)20-13-21(27-23(31)16-11-22(30)26-14-16)28-29(20)19-9-5-8-18(25)12-19/h4-10,12-13,16H,11,14H2,1-3H3,(H,26,30)(H,27,28,31)/t16-/m1/s1

InChIKey

FOCBUCUIRMZAES-MRXNPFEDSA-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: 265658
Binding sites: PF00474

External resources

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

ChEMBL ChEMBL compound CHEMBL3686471 →
UniProt UniProt P13866 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3686471”) →

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)