Ligand profile

CHEMBL5948496

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₆H₂₆N₄O
pchembl 9.59 ~0.3 nM
Mol. weight 410.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5948496
UniProt (similar protein)
Q99685
pchembl
9.590 (~0.3 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 410.52 Da
LogP (Crippen) 4.87
H-bond donors 0
H-bond acceptors 4
TPSA 43.06 Ų
Rotatable bonds 2
Aromatic rings 4 / 6
Heavy atoms 31
Fraction sp³ C 0.31
Formula C₂₆H₂₆N₄O

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 43.1
  • −1 ≤ LogP ≤ 5 4.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 410.5
  • LogP ≤ 5 4.87
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 43.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1nc2c(c1-c1ccccc1)CC1CCCC2N1C(=O)c1cccc2c1ccn2C
InChI 
InChI=1S/C26H26N4O/c1-28-15-14-19-20(11-7-12-22(19)28)26(31)30-18-10-6-13-23(30)24-21(16-18)25(29(2)27-24)17-8-4-3-5-9-17/h3-5,7-9,11-12,14-15,18,23H,6,10,13,16H2,1-2H3
InChIKey 
FLDNYTKEKCUQAU-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
Activity
1264680
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)