Ligand profile

CHEMBL222938

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₁₆H₁₈Cl₂N₂O
pchembl 8.40 ~4.0 nM
Mol. weight 325.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL222938
UniProt (similar protein)
P16232
pchembl
8.400 (~4.0 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 325.24 Da
LogP (Crippen) 3.98
H-bond donors 1
H-bond acceptors 2
TPSA 46.33 Ų
Rotatable bonds 1
Aromatic rings 1 / 5
Heavy atoms 21
Fraction sp³ C 0.56
Formula C₁₆H₁₈Cl₂N₂O

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 46.3
  • −1 ≤ LogP ≤ 5 3.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 325.2
  • LogP ≤ 5 3.98
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 46.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1c(Cl)cc(C(=O)N2C3CC4CC(C3)CC2C4)cc1Cl
InChI 
InChI=1S/C16H18Cl2N2O/c17-13-6-10(7-14(18)15(13)19)16(21)20-11-2-8-1-9(4-11)5-12(20)3-8/h6-9,11-12H,1-5,19H2
InChIKey 
WOEHKTBKVZANJD-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
Binding sites
PF00106

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_04562.

PDB 2

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)