Ligand profile

CHEMBL5910702

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₄H₂₁F₂N₅O₂
pchembl 9.28 ~0.5 nM
Mol. weight 449.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5910702
UniProt (similar protein)
Q99685
pchembl
9.280 (~0.5 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 449.46 Da
LogP (Crippen) 4.38
H-bond donors 1
H-bond acceptors 6
TPSA 90.18 Ų
Rotatable bonds 2
Aromatic rings 4 / 6
Heavy atoms 33
Fraction sp³ C 0.29
Formula C₂₄H₂₁F₂N₅O₂

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 90.2
  • −1 ≤ LogP ≤ 5 4.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 449.5
  • LogP ≤ 5 4.38
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 90.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1ccc2nc(N)oc2c1
InChI 
InChI=1S/C24H21F2N5O2/c1-30-22(13-7-14(25)10-15(26)8-13)17-11-16-3-2-4-19(21(17)29-30)31(16)23(32)12-5-6-18-20(9-12)33-24(27)28-18/h5-10,16,19H,2-4,11H2,1H3,(H2,27,28)/t16-,19+/m0/s1
InChIKey 
OQEOJLWLRWDGGS-QFBILLFUSA-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
1264753
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)