Ligand profile

CHEMBL5974214

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₅H₂₀F₃N₅O
pchembl 9.37 ~0.4 nM
Mol. weight 463.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5974214
UniProt (similar protein)
Q99685
pchembl
9.370 (~0.4 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 463.46 Da
LogP (Crippen) 4.74
H-bond donors 0
H-bond acceptors 5
TPSA 63.91 Ų
Rotatable bonds 2
Aromatic rings 4 / 6
Heavy atoms 34
Fraction sp³ C 0.28
Formula C₂₅H₂₀F₃N₅O

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 63.9
  • −1 ≤ LogP ≤ 5 4.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 463.5
  • LogP ≤ 5 4.74
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 63.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1ncnc2ccccc12
InChI 
InChI=1S/C25H20F3N5O/c1-32-24(13-9-17(26)21(28)18(27)10-13)16-11-14-5-4-8-20(22(16)31-32)33(14)25(34)23-15-6-2-3-7-19(15)29-12-30-23/h2-3,6-7,9-10,12,14,20H,4-5,8,11H2,1H3/t14-,20+/m0/s1
InChIKey 
OWGAVVYKNDWAMY-VBKZILBWSA-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
1264915
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)