Ligand profile

CHEMBL194604

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4038 — 1-acylglycerol-3-phosphate O-acyltransferases domain protein

Via homolog UniProt O15120 Formula C₁₉H₁₇Cl₂N₃O
pchembl 7.30 ~50.1 nM
Mol. weight 374.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL194604
UniProt (similar protein)
O15120
pchembl
7.300 (~50.1 nM)
Target protein
VK055_4038

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.27 Da
LogP (Crippen) 5.78
H-bond donors 2
H-bond acceptors 4
TPSA 60.17 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.11
Formula C₁₉H₁₇Cl₂N₃O

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 60.2
  • −1 ≤ LogP ≤ 5 5.78
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 374.3
  • LogP ≤ 5 5.78
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 60.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(Cl)cc2)c1
InChI 
InChI=1S/C19H17Cl2N3O/c1-2-25-17-8-5-14(21)11-16(17)12-9-18(22)24-19(10-12)23-15-6-3-13(20)4-7-15/h3-11H,2H2,1H3,(H3,22,23,24)
InChIKey 
RUEHADWKPASNKW-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
PF01553

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4038.

PDB 1

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

Ligand PDB entry

ChEMBL 80

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)