Ligand profile

CHEMBL4077745

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₂H₁₇F₆N₃O₂

pchembl 9.52 ~0.3 nM

Mol. weight 469.39 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4077745
UniProt (similar protein): Q99685
pchembl: 9.520 (~0.3 nM)
Target protein: KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 469.39 Da

LogP (Crippen) 5.57

H-bond donors 0

H-bond acceptors 4

TPSA 47.36 Å²

Rotatable bonds 4

Aromatic rings 3 / 4

Heavy atoms 33

Fraction sp³ C 0.27

Formula C₂₂H₁₇F₆N₃O₂

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 47.4
−1 ≤ LogP ≤ 5 5.57

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 469.4
LogP ≤ 5 5.57
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 47.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2cc(-c3ccccc3)n(-c3ccccc3)n2)C1

InChI

InChI=1S/C22H17F6N3O2/c23-21(24,25)19(22(26,27)28)33-20(32)30-12-15(13-30)17-11-18(14-7-3-1-4-8-14)31(29-17)16-9-5-2-6-10-16/h1-11,15,19H,12-13H2

InChIKey

PSQIBGZSYGJJIH-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: PF12146

External resources

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

ChEMBL ChEMBL compound CHEMBL4077745 →
UniProt UniProt Q99685 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4077745”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01723.

PDB 7

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)