Ligand profile

CHEMBL5792246

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₁H₂₁F₃N₄O₂

pchembl 7.58 ~26.3 nM

Mol. weight 418.42 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5792246
UniProt (similar protein): P16232
pchembl: 7.580 (~26.3 nM)
Target protein: KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 418.42 Da

LogP (Crippen) 4.36

H-bond donors 1

H-bond acceptors 5

TPSA 83.03 Å²

Rotatable bonds 6

Aromatic rings 3 / 3

Heavy atoms 30

Fraction sp³ C 0.29

Formula C₂₁H₂₁F₃N₄O₂

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 83.0
−1 ≤ LogP ≤ 5 4.36

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 418.4
LogP ≤ 5 4.36
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 83.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)n1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F

InChI

InChI=1S/C21H21F3N4O2/c1-11(2)28-19(13-7-5-12(6-8-13)18(25)29)26-27-20(28)21(3,4)30-17-15(23)9-14(22)10-16(17)24/h5-11H,1-4H3,(H2,25,29)

InChIKey

JRMRPFVGEJYJCP-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
Activity: 673456
Binding sites: PF00106

External resources

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

ChEMBL ChEMBL compound CHEMBL5792246 →
UniProt UniProt P16232 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5792246”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04562.

PDB 2

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)