Ligand profile

CHEMBL425526

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog UniProt P06737 Formula C₂₀H₂₆ClN₃O₃

pchembl 7.52 ~30.2 nM

Mol. weight 391.90 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL425526
UniProt (similar protein): P06737
pchembl: 7.520 (~30.2 nM)
Target protein: KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 391.90 Da

LogP (Crippen) 3.09

H-bond donors 3

H-bond acceptors 3

TPSA 85.43 Å²

Rotatable bonds 6

Aromatic rings 2 / 3

Heavy atoms 27

Fraction sp³ C 0.50

Formula C₂₀H₂₆ClN₃O₃

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 85.4
−1 ≤ LogP ≤ 5 3.09

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 391.9
LogP ≤ 5 3.09
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 85.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(NCC(=O)N(CCO)C1CCCCCC1)c1cc2cc(Cl)ccc2[nH]1

InChI

InChI=1S/C20H26ClN3O3/c21-15-7-8-17-14(11-15)12-18(23-17)20(27)22-13-19(26)24(9-10-25)16-5-3-1-2-4-6-16/h7-8,11-12,16,23,25H,1-6,9-10,13H2,(H,22,27)

InChIKey

KGUMFSYEDHFVOC-UHFFFAOYSA-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
Binding sites: PF00343

External resources

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

ChEMBL ChEMBL compound CHEMBL425526 →
UniProt UniProt P06737 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL425526”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00667.

PDB 116

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

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)