Ligand profile

CHEMBL4877002

Bioactivity hit from ChEMBL on a similar protein.

Bound to: A0A075B6I6

Via homolog UniProt P01721 Formula C₂₅H₃₀N₄O₅
pchembl 6.09 ~812.8 nM
Mol. weight 466.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4877002
UniProt (similar protein)
P01721
pchembl
6.090 (~812.8 nM)
Target protein
A0A075B6I6

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 466.54 Da
LogP (Crippen) 3.77
H-bond donors 2
H-bond acceptors 7
TPSA 113.77 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 34
Fraction sp³ C 0.36
Formula C₂₅H₃₀N₄O₅

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 113.8
  • −1 ≤ LogP ≤ 5 3.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 466.5
  • LogP ≤ 5 3.77
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 113.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cncc(NC(C)=O)c3)c(=O)oc2c1
InChI 
InChI=1S/C25H30N4O5/c1-5-29(6-2)20-7-8-21-16(3)22(24(31)34-23(21)12-20)9-10-33-25(32)27-14-18-11-19(15-26-13-18)28-17(4)30/h7-8,11-13,15H,5-6,9-10,14H2,1-4H3,(H,27,32)(H,28,30)
InChIKey 
NRXATZZTUXBJOT-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)