Ligand profile

CHEMBL4519005

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_19569 — Betaine aldehyde dehydrogenase

Via homolog UniProt P47895 Formula C₁₉H₁₃ClN₂
Mol. weight 304.78 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4519005
UniProt (similar protein)
P47895
Target protein
KP13_19569

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.78 Da
LogP (Crippen) 5.32
H-bond donors 0
H-bond acceptors 2
TPSA 17.30 Ų
Rotatable bonds 2
Aromatic rings 4 / 4
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₉H₁₃ClN₂

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 17.3
  • −1 ≤ LogP ≤ 5 5.32
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 304.8
  • LogP ≤ 5 5.32
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 17.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Clc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
InChI 
InChI=1S/C19H13ClN2/c20-17-9-6-14(7-10-17)16-8-11-19-21-18(13-22(19)12-16)15-4-2-1-3-5-15/h1-13H
InChIKey 
KSTAYRGPKSHZDI-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
Activity
Active
Binding sites
PF00171

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_19569.

PDB 11

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 83

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)