Ligand profile

CHEMBL3128203

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04095 — Aldehyde dehydrogenase

Via homolog UniProt P05091 Formula C₁₇H₁₂ClNO₂
pchembl 7.00 ~100.0 nM
Mol. weight 297.74 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3128203
UniProt (similar protein)
P05091
pchembl
7.000 (~100.0 nM)
Target protein
KP13_04095

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 297.74 Da
LogP (Crippen) 3.58
H-bond donors 0
H-bond acceptors 2
TPSA 37.38 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.06
Formula C₁₇H₁₂ClNO₂

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 37.4
  • −1 ≤ LogP ≤ 5 3.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 297.7
  • LogP ≤ 5 3.58
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 37.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C(=O)N(C/C=C/c2ccccc2)c2ccc(Cl)cc21
InChI 
InChI=1S/C17H12ClNO2/c18-13-8-9-15-14(11-13)16(20)17(21)19(15)10-4-7-12-5-2-1-3-6-12/h1-9,11H,10H2/b7-4+
InChIKey 
JZTZWMZBZSMQNT-QPJJXVBHSA-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
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_04095.

PDB 12

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)