Ligand profile

CHEMBL5418452

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt Q7Z5P4 Formula C₁₆H₁₄ClN₃O₃S
pchembl 7.75 ~17.8 nM
Mol. weight 363.83 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5418452
UniProt (similar protein)
Q7Z5P4
pchembl
7.750 (~17.8 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 363.83 Da
LogP (Crippen) 2.39
H-bond donors 1
H-bond acceptors 7
TPSA 77.12 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.19
Formula C₁₆H₁₄ClN₃O₃S

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 77.1
  • −1 ≤ LogP ≤ 5 2.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 363.8
  • LogP ≤ 5 2.39
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 77.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(O)c(Cl)c(-c2ncc(Cn3ccc(=O)n(C)c3=O)s2)c1
InChI 
InChI=1S/C16H14ClN3O3S/c1-9-5-11(14(17)12(21)6-9)15-18-7-10(24-15)8-20-4-3-13(22)19(2)16(20)23/h3-7,21H,8H2,1-2H3
InChIKey 
DKGDUPBRUPYAHS-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)