Ligand profile

CHEMBL5170429

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_32154 — ATP-dependent Clp protease proteolytic subunit ClpP

Via homolog UniProt Q16740 Formula C₂₄H₂₆N₄O₂
pchembl 7.00 ~100.0 nM
Mol. weight 402.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5170429
UniProt (similar protein)
Q16740
pchembl
7.000 (~100.0 nM)
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.50 Da
LogP (Crippen) 2.83
H-bond donors 0
H-bond acceptors 6
TPSA 50.60 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 30
Fraction sp³ C 0.33
Formula C₂₄H₂₆N₄O₂

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 50.6
  • −1 ≤ LogP ≤ 5 2.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 402.5
  • LogP ≤ 5 2.83
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 50.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc(CN2CCn3c2nc(=O)c2c3CCN(Cc3ccccc3)C2)c1
InChI 
InChI=1S/C24H26N4O2/c1-30-20-9-5-8-19(14-20)16-27-12-13-28-22-10-11-26(15-18-6-3-2-4-7-18)17-21(22)23(29)25-24(27)28/h2-9,14H,10-13,15-17H2,1H3
InChIKey 
HIZSEWLVRWQFQX-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
PF00574

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_32154.

PDB 5

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)