Ligand profile

CHEMBL4749516

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₄H₂₄F₃N₃O₄
pchembl 10.52 ~0.0 nM
Mol. weight 475.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4749516
UniProt (similar protein)
Q99685
pchembl
10.520 (~0.0 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 475.47 Da
LogP (Crippen) 3.36
H-bond donors 1
H-bond acceptors 4
TPSA 71.11 Ų
Rotatable bonds 3
Aromatic rings 2 / 5
Heavy atoms 34
Fraction sp³ C 0.42
Formula C₂₄H₂₄F₃N₃O₄

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 71.1
  • −1 ≤ LogP ≤ 5 3.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 475.5
  • LogP ≤ 5 3.36
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 71.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(-c5ccccc5OC(F)(F)F)cc4)C3)C[C@H]2N1
InChI 
InChI=1S/C24H24F3N3O4/c25-24(26,27)34-20-4-2-1-3-18(20)16-7-5-15(6-8-16)17-11-30(12-17)23(32)29-10-9-21-19(13-29)28-22(31)14-33-21/h1-8,17,19,21H,9-14H2,(H,28,31)/t19-,21+/m1/s1
InChIKey 
OFXKXGCFARKNBZ-CTNGQTDRSA-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.

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)