Ligand profile

CHEMBL4875945

Bioactivity hit from ChEMBL on a similar protein.

Bound to: A0A075B6I6

Via homolog UniProt P01721 Formula C₁₉H₁₈O₃
pchembl 6.35 ~446.7 nM
Mol. weight 294.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4875945
UniProt (similar protein)
P01721
pchembl
6.350 (~446.7 nM)
Target protein
A0A075B6I6

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 294.35 Da
LogP (Crippen) 4.28
H-bond donors 0
H-bond acceptors 3
TPSA 39.44 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.21
Formula C₁₉H₁₈O₃

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 39.4
  • −1 ≤ LogP ≤ 5 4.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 294.4
  • LogP ≤ 5 4.28
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 39.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(=O)oc2cc(OCC(C)c3ccccc3)ccc12
InChI 
InChI=1S/C19H18O3/c1-13-10-19(20)22-18-11-16(8-9-17(13)18)21-12-14(2)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3
InChIKey 
UNTCPDVLMRWXFU-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ domain
Source
ChEMBL
Binding sites
PF07686

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to A0A075B6I6.

PDB 55

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

Ligand PDB entry

ChEMBL 28

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)