Ligand profile

CHEMBL75170

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 C₁₈H₁₅ClN₆O
pchembl 6.10 ~794.3 nM
Mol. weight 366.81 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL75170
UniProt (similar protein)
O15120
pchembl
6.100 (~794.3 nM)
Target protein
VK055_4038

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 366.81 Da
LogP (Crippen) 4.01
H-bond donors 3
H-bond acceptors 6
TPSA 101.74 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 26
Fraction sp³ C 0.06
Formula C₁₈H₁₅ClN₆O

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 101.7
  • −1 ≤ LogP ≤ 5 4.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 366.8
  • LogP ≤ 5 4.01
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 101.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc3c[nH]nc3c2)n1
InChI 
InChI=1S/C18H15ClN6O/c1-26-16-5-3-11(19)6-13(16)15-8-17(20)24-18(23-15)22-12-4-2-10-9-21-25-14(10)7-12/h2-9H,1H3,(H,21,25)(H3,20,22,23,24)
InChIKey 
NHIUGIZOQBBOGQ-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)