Ligand profile

CHEMBL6059594

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₄H₂₅Cl₂N₅O
pchembl 9.51 ~0.3 nM
Mol. weight 470.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6059594
UniProt (similar protein)
Q99685
pchembl
9.510 (~0.3 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 470.40 Da
LogP (Crippen) 5.30
H-bond donors 0
H-bond acceptors 5
TPSA 55.95 Ų
Rotatable bonds 3
Aromatic rings 3 / 6
Heavy atoms 32
Fraction sp³ C 0.46
Formula C₂₄H₂₅Cl₂N₅O

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 56.0
  • −1 ≤ LogP ≤ 5 5.30
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 470.4
  • LogP ≤ 5 5.30
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 56.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1nc2c(c1-c1cc(Cl)cc(Cl)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cnn(C)c1C1CC1
InChI 
InChI=1S/C24H25Cl2N5O/c1-29-22(13-6-7-13)19(12-27-29)24(32)31-17-4-3-5-20(31)21-18(11-17)23(30(2)28-21)14-8-15(25)10-16(26)9-14/h8-10,12-13,17,20H,3-7,11H2,1-2H3/t17-,20+/m0/s1
InChIKey 
CDKPMNQGLHHMTG-FXAWDEMLSA-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
1264805
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)