Ligand profile

CHEMBL5852867

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₅H₂₂F₃N₅O

pchembl 9.59 ~0.3 nM

Mol. weight 465.48 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5852867
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 465.48 Da

LogP (Crippen) 4.68

H-bond donors 0

H-bond acceptors 5

TPSA 55.95 Å²

Rotatable bonds 2

Aromatic rings 4 / 6

Heavy atoms 34

Fraction sp³ C 0.32

Formula C₂₅H₂₂F₃N₅O

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 56.0
−1 ≤ LogP ≤ 5 4.68

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 465.5
LogP ≤ 5 4.68
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 56.0

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)c1ccnc2c1ccn2C

InChI

InChI=1S/C25H22F3N5O/c1-31-9-7-15-16(6-8-29-24(15)31)25(34)33-14-4-3-5-20(33)22-17(12-14)23(32(2)30-22)13-10-18(26)21(28)19(27)11-13/h6-11,14,20H,3-5,12H2,1-2H3/t14-,20+/m0/s1

InChIKey

HBAQDEJGMLYXRY-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: 1264894
Binding sites: PF12146

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL5852867 →
UniProt UniProt Q99685 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5852867”) →

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)