Ligand profile

CHEMBL2159781

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₄H₂₃N₅O
pchembl 9.27 ~0.5 nM
Mol. weight 397.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2159781
UniProt (similar protein)
Q99685
pchembl
9.270 (~0.5 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 397.48 Da
LogP (Crippen) 3.81
H-bond donors 0
H-bond acceptors 5
TPSA 54.26 Ų
Rotatable bonds 3
Aromatic rings 4 / 5
Heavy atoms 30
Fraction sp³ C 0.21
Formula C₂₄H₂₃N₅O

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 54.3
  • −1 ≤ LogP ≤ 5 3.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 397.5
  • LogP ≤ 5 3.81
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 54.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nnc2ccccc21
InChI 
InChI=1S/C24H23N5O/c30-24(29-22-14-8-7-13-21(22)25-26-29)28-17-15-27(16-18-28)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,23H,15-18H2
InChIKey 
XOZPAZLUHXWSDR-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
Active
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)