Ligand profile

CHEMBL5765531

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₅H₂₂F₂N₄O₂
pchembl 9.19 ~0.6 nM
Mol. weight 448.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5765531
UniProt (similar protein)
Q99685
pchembl
9.190 (~0.6 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 448.47 Da
LogP (Crippen) 5.11
H-bond donors 0
H-bond acceptors 5
TPSA 64.16 Ų
Rotatable bonds 2
Aromatic rings 4 / 6
Heavy atoms 33
Fraction sp³ C 0.32
Formula C₂₅H₂₂F₂N₄O₂

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

  • TPSA ≤ 90 Ų 64.2
  • −1 ≤ LogP ≤ 5 5.11
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 448.5
  • LogP ≤ 5 5.11
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 64.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nc2ccc(C(=O)N3[C@@H]4CCC[C@H]3c3nn(C)c(-c5cc(F)cc(F)c5)c3C4)cc2o1
InChI 
InChI=1S/C25H22F2N4O2/c1-13-28-20-7-6-14(10-22(20)33-13)25(32)31-18-4-3-5-21(31)23-19(12-18)24(30(2)29-23)15-8-16(26)11-17(27)9-15/h6-11,18,21H,3-5,12H2,1-2H3/t18-,21+/m1/s1
InChIKey 
FIPULPHGBVGPAU-NQIIRXRSSA-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
1264752
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)