Ligand profile

CHEMBL4078217

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₁₇H₁₅F₆N₃O₂
pchembl 9.39 ~0.4 nM
Mol. weight 407.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4078217
UniProt (similar protein)
Q99685
pchembl
9.390 (~0.4 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 407.31 Da
LogP (Crippen) 3.96
H-bond donors 0
H-bond acceptors 4
TPSA 47.36 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 28
Fraction sp³ C 0.41
Formula C₁₇H₁₅F₆N₃O₂

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 47.4
  • −1 ≤ LogP ≤ 5 3.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 407.3
  • LogP ≤ 5 3.96
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 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(c2ccn(Cc3ccccc3)n2)C1
InChI 
InChI=1S/C17H15F6N3O2/c18-16(19,20)14(17(21,22)23)28-15(27)25-9-12(10-25)13-6-7-26(24-13)8-11-4-2-1-3-5-11/h1-7,12,14H,8-10H2
InChIKey 
AMNQIKVPQLYCPR-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.

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)